(4S)-4-[(2R,3S,4aR,6S,7R,9aS)-2,9a-dimethyl-3-phenylmethoxy-7-triethylsilyloxy-2,3,4,4a,6,7,8,9-octahydropyrano[3,2-b]oxepin-6-yl]-4-hydroxy-1-[(1R,3R,4S,5R,6S,8R,10S,12R,13S)-1,5,12-trimethyl-4,13-bis(phenylmethoxy)-6-(2-phenylmethoxyethyl)-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]butan-2-one

C66H92O12Si — CID 51051382

IUPAC(4S)-4-[(2R,3S,4aR,6S,7R,9aS)-2,9a-dimethyl-3-phenylmethoxy-7-triethylsilyloxy-2,3,4,4a,6,7,8,9-octahydropyrano[3,2-b]oxepin-6-yl]-4-hydroxy-1-[(1R,3R,4S,5R,6S,8R,10S,12R,13S)-1,5,12-trimethyl-4,13-bis(phenylmethoxy)-6-(2-phenylmethoxyethyl)-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]butan-2-one
SMILESCC[Si](CC)(CC)O[C@@H]1CC[C@]2(C)O[C@H](C)[C@@H](OCc3ccccc3)C[C@H]2O[C@H]1[C@@H](O)CC(=O)C[C@@]1(C)O[C@H]2C[C@H]3O[C@@H](CCOCc4ccccc4)[C@@H](C)[C@H](OCc4ccccc4)[C@@H]3O[C@]2(C)CC[C@@H]1OCc1ccccc1
InChIInChI=1S/C66H92O12Si/c1-9-79(10-2,11-3)78-55-32-35-64(6)59(39-56(47(5)75-64)70-43-49-26-18-13-19-27-49)74-62(55)53(68)38-52(67)41-66(8)58(71-44-50-28-20-14-21-29-50)33-36-65(7)60(76-66)40-57-63(77-65)61(72-45-51-30-22-15-23-31-51)46(4)54(73-57)34-37-69-42-48-24-16-12-17-25-48/h12-31,46-47,53-63,68H,9-11,32-45H2,1-8H3/t46-,47-,53+,54+,55-,56+,57-,58+,59-,60+,61+,62+,63-,64+,65-,66-/m1/s1
InChIKeyNVUMCCSWYKHJIH-XSEKXMJKSA-N
MW1105.54 g/mol
LogP12.45
Rot. Bonds24

About (4S)-4-[(2R,3S,4aR,6S,7R,9aS)-2,9a-dimethyl-3-phenylmethoxy-7-triethylsilyloxy-2,3,4,4a,6,7,8,9-octahydropyrano[3,2-b]oxepin-6-yl]-4-hydroxy-1-[(1R,3R,4S,5R,6S,8R,10S,12R,13S)-1,5,12-trimethyl-4,13-bis(phenylmethoxy)-6-(2-phenylmethoxyethyl)-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]butan-2-one

(4S)-4-[(2R,3S,4aR,6S,7R,9aS)-2,9a-dimethyl-3-phenylmethoxy-7-triethylsilyloxy-2,3,4,4a,6,7,8,9-octahydropyrano[3,2-b]oxepin-6-yl]-4-hydroxy-1-[(1R,3R,4S,5R,6S,8R,10S,12R,13S)-1,5,12-trimethyl-4,13-bis(phenylmethoxy)-6-(2-phenylmethoxyethyl)-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]butan-2-one (PubChem CID 51051382) has the molecular formula C66H92O12Si and a molecular weight of 1105.54 g/mol. Its IUPAC name is (4S)-4-[(2R,3S,4aR,6S,7R,9aS)-2,9a-dimethyl-3-phenylmethoxy-7-triethylsilyloxy-2,3,4,4a,6,7,8,9-octahydropyrano[3,2-b]oxepin-6-yl]-4-hydroxy-1-[(1R,3R,4S,5R,6S,8R,10S,12R,13S)-1,5,12-trimethyl-4,13-bis(phenylmethoxy)-6-(2-phenylmethoxyethyl)-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]butan-2-one.

Molecular Properties

Compound Name(4S)-4-[(2R,3S,4aR,6S,7R,9aS)-2,9a-dimethyl-3-phenylmethoxy-7-triethylsilyloxy-2,3,4,4a,6,7,8,9-octahydropyrano[3,2-b]oxepin-6-yl]-4-hydroxy-1-[(1R,3R,4S,5R,6S,8R,10S,12R,13S)-1,5,12-trimethyl-4,13-bis(phenylmethoxy)-6-(2-phenylmethoxyethyl)-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]butan-2-one
PubChem CID51051382
Molecular FormulaC66H92O12Si
Molecular Weight1105.54 g/mol
Exact Mass1104.64
IUPAC Name(4S)-4-[(2R,3S,4aR,6S,7R,9aS)-2,9a-dimethyl-3-phenylmethoxy-7-triethylsilyloxy-2,3,4,4a,6,7,8,9-octahydropyrano[3,2-b]oxepin-6-yl]-4-hydroxy-1-[(1R,3R,4S,5R,6S,8R,10S,12R,13S)-1,5,12-trimethyl-4,13-bis(phenylmethoxy)-6-(2-phenylmethoxyethyl)-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]butan-2-one
SMILESCC[Si](CC)(CC)O[C@@H]1CC[C@]2(C)O[C@H](C)[C@@H](OCc3ccccc3)C[C@H]2O[C@H]1[C@@H](O)CC(=O)C[C@@]1(C)O[C@H]2C[C@H]3O[C@@H](CCOCc4ccccc4)[C@@H](C)[C@H](OCc4ccccc4)[C@@H]3O[C@]2(C)CC[C@@H]1OCc1ccccc1
InChIInChI=1S/C66H92O12Si/c1-9-79(10-2,11-3)78-55-32-35-64(6)59(39-56(47(5)75-64)70-43-49-26-18-13-19-27-49)74-62(55)53(68)38-52(67)41-66(8)58(71-44-50-28-20-14-21-29-50)33-36-65(7)60(76-66)40-57-63(77-65)61(72-45-51-30-22-15-23-31-51)46(4)54(73-57)34-37-69-42-48-24-16-12-17-25-48/h12-31,46-47,53-63,68H,9-11,32-45H2,1-8H3/t46-,47-,53+,54+,55-,56+,57-,58+,59-,60+,61+,62+,63-,64+,65-,66-/m1/s1
InChIKeyNVUMCCSWYKHJIH-XSEKXMJKSA-N
XLogP12.45
TPSA129.60 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001105.54
LogP ≤ 512.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (4S)-4-[(2R,3S,4aR,6S,7R,9aS)-2,9a-dimethyl-3-phenylmethoxy-7-triethylsilyloxy-2,3,4,4a,6,7,8,9-octahydropyrano[3,2-b]oxepin-6-yl]-4-hydroxy-1-[(1R,3R,4S,5R,6S,8R,10S,12R,13S)-1,5,12-trimethyl-4,13-bis(phenylmethoxy)-6-(2-phenylmethoxyethyl)-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]butan-2-one with MolForge

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Related Compounds

tri(propan-2-yl)-[[(1R,3R,4S,5R,6S,8R,10S,12R,13S)-1,5,12-trimethyl-4,13-bis(phenylmethoxy)-6-(2-phenylmethoxyethyl)-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]methoxy]silane
CID 51051295
(2R,3S,4R,6R)-6-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-4-iodo-3-methyl-2-(2-phenylmethoxyethyl)oxane
CID 102229479
(1R,3S,4S,6R,8R,10S,12R,13S)-1-methyl-4-phenylmethoxy-6-(3-phenylmethoxypropyl)-12-prop-2-enyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-13-ol
CID 11006022
(S)-[(4aR,6R,7R,8R,8aS)-2,2,7-trimethyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-[2-[[(4S,5S,6R)-2,2,5-trimethyl-6-(4-phenylmethoxybutyl)-1,3-dioxan-4-yl]methyl]-1,3-dithian-2-yl]methanol
CID 11093856
(1R)-1-[(4R,5R)-2,2-dimethyl-5-(2-phenylmethoxyethyl)-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 70675862
(3R,4S,5S,6S)-3,5-dimethyl-6-(2-phenylmethoxyethyl)-4-triethylsilyloxyoxan-2-one
CID 11361365
(R)-[(4R,5R,6R)-2,2-dimethyl-5-phenylmethoxy-6-(3-phenylmethoxypropyl)-1,3-dioxan-4-yl]-phenylmethanol
CID 24854395
[(3aR,5R,6S,6aR)-2,2-dimethyl-5-(2-phenylmethoxyethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] methanesulfonate
CID 10044796
(R)-[(4R,5S)-2,2-dimethyl-5-(2-phenylmethoxyethyl)-1,3-dioxolan-4-yl]-phenylmethanol
CID 46918773
3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[2-[(5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethoxy]oxane
CID 134389486
(1R,3S,5R,7S,8R,10S,12R,15S,17R,19S,20R,22S,24R)-20-[[(2S,3S)-3-ethenyloxiran-2-yl]methyl]-7,10,12,19,24-pentamethyl-8-phenylmethoxy-7-(2-phenylmethoxyethyl)-2,6,11,16,21-pentaoxapentacyclo[13.9.0.03,12.05,10.017,22]tetracosan-19-ol
CID 10865530
(1S,3R,9S,12R,14S,15S,17R,19R)-12-methyl-15-phenylmethoxy-17-(3-phenylmethoxypropyl)-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icos-6-ene
CID 10984458

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(2R,3S,4aR,6S,7R,9aS)-2,9a-dimethyl-3-phenylmethoxy-7-triethylsilyloxy-2,3,4,4a,6,7,8,9-octahydropyrano[3,2-b]oxepin-6-yl]-4-hydroxy-1-[(1R,3R,4S,5R,6S,8R,10S,12R,13S)-1,5,12-trimethyl-4,13-bis(phenylmethoxy)-6-(2-phenylmethoxyethyl)-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]butan-2-one?
The IUPAC name of (4S)-4-[(2R,3S,4aR,6S,7R,9aS)-2,9a-dimethyl-3-phenylmethoxy-7-triethylsilyloxy-2,3,4,4a,6,7,8,9-octahydropyrano[3,2-b]oxepin-6-yl]-4-hydroxy-1-[(1R,3R,4S,5R,6S,8R,10S,12R,13S)-1,5,12-trimethyl-4,13-bis(phenylmethoxy)-6-(2-phenylmethoxyethyl)-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]butan-2-one (CID 51051382) is (4S)-4-[(2R,3S,4aR,6S,7R,9aS)-2,9a-dimethyl-3-phenylmethoxy-7-triethylsilyloxy-2,3,4,4a,6,7,8,9-octahydropyrano[3,2-b]oxepin-6-yl]-4-hydroxy-1-[(1R,3R,4S,5R,6S,8R,10S,12R,13S)-1,5,12-trimethyl-4,13-bis(phenylmethoxy)-6-(2-phenylmethoxyethyl)-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]butan-2-one.
What is the SMILES notation for (4S)-4-[(2R,3S,4aR,6S,7R,9aS)-2,9a-dimethyl-3-phenylmethoxy-7-triethylsilyloxy-2,3,4,4a,6,7,8,9-octahydropyrano[3,2-b]oxepin-6-yl]-4-hydroxy-1-[(1R,3R,4S,5R,6S,8R,10S,12R,13S)-1,5,12-trimethyl-4,13-bis(phenylmethoxy)-6-(2-phenylmethoxyethyl)-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]butan-2-one?
The canonical SMILES for (4S)-4-[(2R,3S,4aR,6S,7R,9aS)-2,9a-dimethyl-3-phenylmethoxy-7-triethylsilyloxy-2,3,4,4a,6,7,8,9-octahydropyrano[3,2-b]oxepin-6-yl]-4-hydroxy-1-[(1R,3R,4S,5R,6S,8R,10S,12R,13S)-1,5,12-trimethyl-4,13-bis(phenylmethoxy)-6-(2-phenylmethoxyethyl)-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]butan-2-one is CC[Si](CC)(CC)O[C@@H]1CC[C@]2(C)O[C@H](C)[C@@H](OCc3ccccc3)C[C@H]2O[C@H]1[C@@H](O)CC(=O)C[C@@]1(C)O[C@H]2C[C@H]3O[C@@H](CCOCc4ccccc4)[C@@H](C)[C@H](OCc4ccccc4)[C@@H]3O[C@]2(C)CC[C@@H]1OCc1ccccc1.
What is the InChIKey of (4S)-4-[(2R,3S,4aR,6S,7R,9aS)-2,9a-dimethyl-3-phenylmethoxy-7-triethylsilyloxy-2,3,4,4a,6,7,8,9-octahydropyrano[3,2-b]oxepin-6-yl]-4-hydroxy-1-[(1R,3R,4S,5R,6S,8R,10S,12R,13S)-1,5,12-trimethyl-4,13-bis(phenylmethoxy)-6-(2-phenylmethoxyethyl)-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]butan-2-one?
The InChIKey is NVUMCCSWYKHJIH-XSEKXMJKSA-N. The full InChI is InChI=1S/C66H92O12Si/c1-9-79(10-2,11-3)78-55-32-35-64(6)59(39-56(47(5)75-64)70-43-49-26-18-13-19-27-49)74-62(55)53(68)38-52(67)41-66(8)58(71-44-50-28-20-14-21-29-50)33-36-65(7)60(76-66)40-57-63(77-65)61(72-45-51-30-22-15-23-31-51)46(4)54(73-57)34-37-69-42-48-24-16-12-17-25-48/h12-31,46-47,53-63,68H,9-11,32-45H2,1-8H3/t46-,47-,53+,54+,55-,56+,57-,58+,59-,60+,61+,62+,63-,64+,65-,66-/m1/s1.
What are the key properties of (4S)-4-[(2R,3S,4aR,6S,7R,9aS)-2,9a-dimethyl-3-phenylmethoxy-7-triethylsilyloxy-2,3,4,4a,6,7,8,9-octahydropyrano[3,2-b]oxepin-6-yl]-4-hydroxy-1-[(1R,3R,4S,5R,6S,8R,10S,12R,13S)-1,5,12-trimethyl-4,13-bis(phenylmethoxy)-6-(2-phenylmethoxyethyl)-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]butan-2-one?
(4S)-4-[(2R,3S,4aR,6S,7R,9aS)-2,9a-dimethyl-3-phenylmethoxy-7-triethylsilyloxy-2,3,4,4a,6,7,8,9-octahydropyrano[3,2-b]oxepin-6-yl]-4-hydroxy-1-[(1R,3R,4S,5R,6S,8R,10S,12R,13S)-1,5,12-trimethyl-4,13-bis(phenylmethoxy)-6-(2-phenylmethoxyethyl)-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]butan-2-one has a molecular weight of 1105.54 g/mol, XLogP of 12.45, 24 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(2R,3S,4aR,6S,7R,9aS)-2,9a-dimethyl-3-phenylmethoxy-7-triethylsilyloxy-2,3,4,4a,6,7,8,9-octahydropyrano[3,2-b]oxepin-6-yl]-4-hydroxy-1-[(1R,3R,4S,5R,6S,8R,10S,12R,13S)-1,5,12-trimethyl-4,13-bis(phenylmethoxy)-6-(2-phenylmethoxyethyl)-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]butan-2-one is sourced from PubChem (CID 51051382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).