[(2S,3R,6S,7R)-2-but-3-enyl-6-[tert-butyl(dimethyl)silyl]oxy-6-methyl-7-(3-phenylmethoxypropyl)oxepan-3-yl] 2-[(2S,3S,4aS,6R,7R,8S,9aR)-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3,9a-dimethyl-7,8-bis(triethylsilyloxy)-2,3,4,4a,6,7,8,9-octahydropyrano[3,2-b]oxepin-6-yl]acetate

C71H118O10Si4 — CID 53235803

IUPAC[(2S,3R,6S,7R)-2-but-3-enyl-6-[tert-butyl(dimethyl)silyl]oxy-6-methyl-7-(3-phenylmethoxypropyl)oxepan-3-yl] 2-[(2S,3S,4aS,6R,7R,8S,9aR)-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3,9a-dimethyl-7,8-bis(triethylsilyloxy)-2,3,4,4a,6,7,8,9-octahydropyrano[3,2-b]oxepin-6-yl]acetate
SMILESC=CCC[C@@H]1O[C@H](CCCOCc2ccccc2)[C@@](C)(O[Si](C)(C)C(C)(C)C)CC[C@H]1OC(=O)C[C@H]1O[C@H]2C[C@H](C)[C@H](CCCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)O[C@]2(C)C[C@H](O[Si](CC)(CC)CC)[C@@H]1O[Si](CC)(CC)CC
InChIInChI=1S/C71H118O10Si4/c1-19-26-44-60-61(47-48-70(15,81-82(17,18)68(9,10)11)64(75-60)46-37-49-73-54-56-38-30-27-31-39-56)77-66(72)52-62-67(80-84(23-5,24-6)25-7)63(79-83(20-2,21-3)22-4)53-71(16)65(76-62)51-55(8)59(78-71)45-36-50-74-85(69(12,13)14,57-40-32-28-33-41-57)58-42-34-29-35-43-58/h19,27-35,38-43,55,59-65,67H,1,20-26,36-37,44-54H2,2-18H3/t55-,59-,60-,61+,62+,63-,64+,65-,67+,70-,71+/m0/s1
InChIKeyPNQSCBDDJSZSGE-GHHLBEPRSA-N
MW1244.06 g/mol
LogP17.06
Rot. Bonds31

About [(2S,3R,6S,7R)-2-but-3-enyl-6-[tert-butyl(dimethyl)silyl]oxy-6-methyl-7-(3-phenylmethoxypropyl)oxepan-3-yl] 2-[(2S,3S,4aS,6R,7R,8S,9aR)-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3,9a-dimethyl-7,8-bis(triethylsilyloxy)-2,3,4,4a,6,7,8,9-octahydropyrano[3,2-b]oxepin-6-yl]acetate

[(2S,3R,6S,7R)-2-but-3-enyl-6-[tert-butyl(dimethyl)silyl]oxy-6-methyl-7-(3-phenylmethoxypropyl)oxepan-3-yl] 2-[(2S,3S,4aS,6R,7R,8S,9aR)-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3,9a-dimethyl-7,8-bis(triethylsilyloxy)-2,3,4,4a,6,7,8,9-octahydropyrano[3,2-b]oxepin-6-yl]acetate (PubChem CID 53235803) has the molecular formula C71H118O10Si4 and a molecular weight of 1244.06 g/mol. Its IUPAC name is [(2S,3R,6S,7R)-2-but-3-enyl-6-[tert-butyl(dimethyl)silyl]oxy-6-methyl-7-(3-phenylmethoxypropyl)oxepan-3-yl] 2-[(2S,3S,4aS,6R,7R,8S,9aR)-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3,9a-dimethyl-7,8-bis(triethylsilyloxy)-2,3,4,4a,6,7,8,9-octahydropyrano[3,2-b]oxepin-6-yl]acetate.

Molecular Properties

Compound Name[(2S,3R,6S,7R)-2-but-3-enyl-6-[tert-butyl(dimethyl)silyl]oxy-6-methyl-7-(3-phenylmethoxypropyl)oxepan-3-yl] 2-[(2S,3S,4aS,6R,7R,8S,9aR)-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3,9a-dimethyl-7,8-bis(triethylsilyloxy)-2,3,4,4a,6,7,8,9-octahydropyrano[3,2-b]oxepin-6-yl]acetate
PubChem CID53235803
Molecular FormulaC71H118O10Si4
Molecular Weight1244.06 g/mol
Exact Mass1242.78
IUPAC Name[(2S,3R,6S,7R)-2-but-3-enyl-6-[tert-butyl(dimethyl)silyl]oxy-6-methyl-7-(3-phenylmethoxypropyl)oxepan-3-yl] 2-[(2S,3S,4aS,6R,7R,8S,9aR)-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3,9a-dimethyl-7,8-bis(triethylsilyloxy)-2,3,4,4a,6,7,8,9-octahydropyrano[3,2-b]oxepin-6-yl]acetate
SMILESC=CCC[C@@H]1O[C@H](CCCOCc2ccccc2)[C@@](C)(O[Si](C)(C)C(C)(C)C)CC[C@H]1OC(=O)C[C@H]1O[C@H]2C[C@H](C)[C@H](CCCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)O[C@]2(C)C[C@H](O[Si](CC)(CC)CC)[C@@H]1O[Si](CC)(CC)CC
InChIInChI=1S/C71H118O10Si4/c1-19-26-44-60-61(47-48-70(15,81-82(17,18)68(9,10)11)64(75-60)46-37-49-73-54-56-38-30-27-31-39-56)77-66(72)52-62-67(80-84(23-5,24-6)25-7)63(79-83(20-2,21-3)22-4)53-71(16)65(76-62)51-55(8)59(78-71)45-36-50-74-85(69(12,13)14,57-40-32-28-33-41-57)58-42-34-29-35-43-58/h19,27-35,38-43,55,59-65,67H,1,20-26,36-37,44-54H2,2-18H3/t55-,59-,60-,61+,62+,63-,64+,65-,67+,70-,71+/m0/s1
InChIKeyPNQSCBDDJSZSGE-GHHLBEPRSA-N
XLogP17.06
TPSA100.14 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds31
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001244.06
LogP ≤ 517.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(2S,3R,6S,7R)-2-but-3-enyl-6-[tert-butyl(dimethyl)silyl]oxy-6-methyl-7-(3-phenylmethoxypropyl)oxepan-3-yl] 2-[(2S,3S,4aS,6R,7R,8S,9aR)-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3,9a-dimethyl-7,8-bis(triethylsilyloxy)-2,3,4,4a,6,7,8,9-octahydropyrano[3,2-b]oxepin-6-yl]acetate with MolForge

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Related Compounds

3-[(1S,3R,4S,7R)-9-[[(2S,3S,4aS,6R,7R,8S,9aR)-7,8-bis(methoxymethoxy)-3,9a-dimethyl-2-(3-phenylmethoxypropyl)-2,3,4,4a,6,7,8,9-octahydropyrano[3,2-b]oxepin-6-yl]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2,8-dioxabicyclo[5.5.0]dodec-9-en-3-yl]propoxy-tert-butyl-diphenylsilane
CID 56946245
(2S,3S,4aS,6R,9aR)-6-[[(1R,3S,4R,7S,9R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-10-methyl-9-(3-phenylmethoxypropyl)-2,8-dioxabicyclo[5.5.0]dodecan-3-yl]methyl]-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3,9a-dimethyl-2,3,4,4a,8,9-hexahydropyrano[3,2-b]oxepin-7-one
CID 101399973
tert-butyl-[(2E,4Z)-7-[(1S,3R,5S,7S,8S,10R,12S,13R,15R,18S,20R,21R,24R)-20-[(3E)-hexa-3,5-dienyl]-7,10,15,21-tetramethyl-12,21-bis(triethylsilyloxy)-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosan-8-yl]-3,4-dimethylhepta-2,4-dienoxy]-diphenylsilane
CID 177488994
(2S,3R,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-6-methyl-7-(3-phenylmethoxypropyl)oxepan-3-ol
CID 53235768
triethyl-[3-[(1S,3R,5S,7S,8S,10R,12S,13R,15R,18S,20R,21R,24R)-8-[(Z)-4-iodopent-3-enyl]-7,10,15,21-tetramethyl-12,21-bis(triethylsilyloxy)-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosan-20-yl]propoxy]silane
CID 177463774
(1S,3R,6R,7R,9S,12R,14S,15S,17R,19R)-7-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-6,12-dimethyl-15-phenylmethoxy-17-(3-phenylmethoxypropyl)-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-6-ol
CID 10795740
2-[(1R,3S,5R,6S,8R,10S,12R,13S)-5-[tert-butyl(dimethyl)silyl]oxy-8,10-dimethyl-13-phenylmethoxy-12-(phenylmethoxymethyl)-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]acetic acid
CID 16720254
[(E)-6-[(5S,6R)-6-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-2-hydroxy-5-methyloxan-2-yl]-1-phenylhex-2-enyl] acetate
CID 56833322
2-[(2S,3R,6S,7R)-6-methyl-6-phenylmethoxy-7-(3-phenylmethoxypropyl)-3-triethylsilyloxy-3,7-dihydro-2H-oxepin-2-yl]acetaldehyde
CID 46702204
(2S,5S)-2-[2-[(2S,4R,5S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-5-phenylmethoxyoxan-2-yl]ethyl]-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]oxolan-3-ol
CID 178184655
(2R,3S,4aR,6S,7R,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4a,6-dimethyl-6-[(Z)-pent-3-enyl]-2,3,4,7,8,8a-hexahydropyrano[3,2-b]pyran-7-ol
CID 51040136
[(2R,3S,5S,7S,8S,9R)-7-[tert-butyl(diphenyl)silyl]oxy-4,4,8-trimethyl-2-[(2R)-oxiran-2-yl]-9-(2-phenylmethoxyethyl)-1,10-dioxaspiro[4.5]decan-3-yl] acetate
CID 100997760

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,6S,7R)-2-but-3-enyl-6-[tert-butyl(dimethyl)silyl]oxy-6-methyl-7-(3-phenylmethoxypropyl)oxepan-3-yl] 2-[(2S,3S,4aS,6R,7R,8S,9aR)-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3,9a-dimethyl-7,8-bis(triethylsilyloxy)-2,3,4,4a,6,7,8,9-octahydropyrano[3,2-b]oxepin-6-yl]acetate?
The IUPAC name of [(2S,3R,6S,7R)-2-but-3-enyl-6-[tert-butyl(dimethyl)silyl]oxy-6-methyl-7-(3-phenylmethoxypropyl)oxepan-3-yl] 2-[(2S,3S,4aS,6R,7R,8S,9aR)-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3,9a-dimethyl-7,8-bis(triethylsilyloxy)-2,3,4,4a,6,7,8,9-octahydropyrano[3,2-b]oxepin-6-yl]acetate (CID 53235803) is [(2S,3R,6S,7R)-2-but-3-enyl-6-[tert-butyl(dimethyl)silyl]oxy-6-methyl-7-(3-phenylmethoxypropyl)oxepan-3-yl] 2-[(2S,3S,4aS,6R,7R,8S,9aR)-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3,9a-dimethyl-7,8-bis(triethylsilyloxy)-2,3,4,4a,6,7,8,9-octahydropyrano[3,2-b]oxepin-6-yl]acetate.
What is the SMILES notation for [(2S,3R,6S,7R)-2-but-3-enyl-6-[tert-butyl(dimethyl)silyl]oxy-6-methyl-7-(3-phenylmethoxypropyl)oxepan-3-yl] 2-[(2S,3S,4aS,6R,7R,8S,9aR)-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3,9a-dimethyl-7,8-bis(triethylsilyloxy)-2,3,4,4a,6,7,8,9-octahydropyrano[3,2-b]oxepin-6-yl]acetate?
The canonical SMILES for [(2S,3R,6S,7R)-2-but-3-enyl-6-[tert-butyl(dimethyl)silyl]oxy-6-methyl-7-(3-phenylmethoxypropyl)oxepan-3-yl] 2-[(2S,3S,4aS,6R,7R,8S,9aR)-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3,9a-dimethyl-7,8-bis(triethylsilyloxy)-2,3,4,4a,6,7,8,9-octahydropyrano[3,2-b]oxepin-6-yl]acetate is C=CCC[C@@H]1O[C@H](CCCOCc2ccccc2)[C@@](C)(O[Si](C)(C)C(C)(C)C)CC[C@H]1OC(=O)C[C@H]1O[C@H]2C[C@H](C)[C@H](CCCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)O[C@]2(C)C[C@H](O[Si](CC)(CC)CC)[C@@H]1O[Si](CC)(CC)CC.
What is the InChIKey of [(2S,3R,6S,7R)-2-but-3-enyl-6-[tert-butyl(dimethyl)silyl]oxy-6-methyl-7-(3-phenylmethoxypropyl)oxepan-3-yl] 2-[(2S,3S,4aS,6R,7R,8S,9aR)-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3,9a-dimethyl-7,8-bis(triethylsilyloxy)-2,3,4,4a,6,7,8,9-octahydropyrano[3,2-b]oxepin-6-yl]acetate?
The InChIKey is PNQSCBDDJSZSGE-GHHLBEPRSA-N. The full InChI is InChI=1S/C71H118O10Si4/c1-19-26-44-60-61(47-48-70(15,81-82(17,18)68(9,10)11)64(75-60)46-37-49-73-54-56-38-30-27-31-39-56)77-66(72)52-62-67(80-84(23-5,24-6)25-7)63(79-83(20-2,21-3)22-4)53-71(16)65(76-62)51-55(8)59(78-71)45-36-50-74-85(69(12,13)14,57-40-32-28-33-41-57)58-42-34-29-35-43-58/h19,27-35,38-43,55,59-65,67H,1,20-26,36-37,44-54H2,2-18H3/t55-,59-,60-,61+,62+,63-,64+,65-,67+,70-,71+/m0/s1.
What are the key properties of [(2S,3R,6S,7R)-2-but-3-enyl-6-[tert-butyl(dimethyl)silyl]oxy-6-methyl-7-(3-phenylmethoxypropyl)oxepan-3-yl] 2-[(2S,3S,4aS,6R,7R,8S,9aR)-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3,9a-dimethyl-7,8-bis(triethylsilyloxy)-2,3,4,4a,6,7,8,9-octahydropyrano[3,2-b]oxepin-6-yl]acetate?
[(2S,3R,6S,7R)-2-but-3-enyl-6-[tert-butyl(dimethyl)silyl]oxy-6-methyl-7-(3-phenylmethoxypropyl)oxepan-3-yl] 2-[(2S,3S,4aS,6R,7R,8S,9aR)-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3,9a-dimethyl-7,8-bis(triethylsilyloxy)-2,3,4,4a,6,7,8,9-octahydropyrano[3,2-b]oxepin-6-yl]acetate has a molecular weight of 1244.06 g/mol, XLogP of 17.06, 31 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,6S,7R)-2-but-3-enyl-6-[tert-butyl(dimethyl)silyl]oxy-6-methyl-7-(3-phenylmethoxypropyl)oxepan-3-yl] 2-[(2S,3S,4aS,6R,7R,8S,9aR)-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3,9a-dimethyl-7,8-bis(triethylsilyloxy)-2,3,4,4a,6,7,8,9-octahydropyrano[3,2-b]oxepin-6-yl]acetate is sourced from PubChem (CID 53235803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).