(2R,3S,4S,4aR,6S,8S,9S,9aS)-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-6-[[(2R,3S,5R,7R,8S)-3-hydroxy-5-methyl-7-phenylmethoxy-8-(phenylmethoxymethyl)oxocan-2-yl]methyl]-3,4,8-trimethyl-9-phenylmethoxy-3,4,4a,8,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-7-one

C62H80O9Si — CID 11520900

IUPAC(2R,3S,4S,4aR,6S,8S,9S,9aS)-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-6-[[(2R,3S,5R,7R,8S)-3-hydroxy-5-methyl-7-phenylmethoxy-8-(phenylmethoxymethyl)oxocan-2-yl]methyl]-3,4,8-trimethyl-9-phenylmethoxy-3,4,4a,8,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-7-one
SMILESC[C@@H]1C[C@H](O)[C@@H](C[C@@H]2O[C@@H]3[C@@H](C)[C@H](C)[C@@H](CCCO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)O[C@H]3[C@@H](OCc3ccccc3)[C@H](C)C2=O)O[C@@H](COCc2ccccc2)[C@H](OCc2ccccc2)C1
InChIInChI=1S/C62H80O9Si/c1-43-36-52(63)54(69-57(42-65-39-47-24-13-8-14-25-47)55(37-43)66-40-48-26-15-9-16-27-48)38-56-58(64)46(4)59(67-41-49-28-17-10-18-29-49)61-60(71-56)45(3)44(2)53(70-61)34-23-35-68-72(62(5,6)7,50-30-19-11-20-31-50)51-32-21-12-22-33-51/h8-22,24-33,43-46,52-57,59-61,63H,23,34-42H2,1-7H3/t43-,44+,45+,46-,52+,53-,54-,55-,56+,57+,59+,60-,61+/m1/s1
InChIKeyWPOQPDLZRWUBJK-DOYQPQFGSA-N
MW997.40 g/mol
LogP10.68
Rot. Bonds19

About (2R,3S,4S,4aR,6S,8S,9S,9aS)-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-6-[[(2R,3S,5R,7R,8S)-3-hydroxy-5-methyl-7-phenylmethoxy-8-(phenylmethoxymethyl)oxocan-2-yl]methyl]-3,4,8-trimethyl-9-phenylmethoxy-3,4,4a,8,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-7-one

(2R,3S,4S,4aR,6S,8S,9S,9aS)-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-6-[[(2R,3S,5R,7R,8S)-3-hydroxy-5-methyl-7-phenylmethoxy-8-(phenylmethoxymethyl)oxocan-2-yl]methyl]-3,4,8-trimethyl-9-phenylmethoxy-3,4,4a,8,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-7-one (PubChem CID 11520900) has the molecular formula C62H80O9Si and a molecular weight of 997.40 g/mol. Its IUPAC name is (2R,3S,4S,4aR,6S,8S,9S,9aS)-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-6-[[(2R,3S,5R,7R,8S)-3-hydroxy-5-methyl-7-phenylmethoxy-8-(phenylmethoxymethyl)oxocan-2-yl]methyl]-3,4,8-trimethyl-9-phenylmethoxy-3,4,4a,8,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-7-one.

Molecular Properties

Compound Name(2R,3S,4S,4aR,6S,8S,9S,9aS)-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-6-[[(2R,3S,5R,7R,8S)-3-hydroxy-5-methyl-7-phenylmethoxy-8-(phenylmethoxymethyl)oxocan-2-yl]methyl]-3,4,8-trimethyl-9-phenylmethoxy-3,4,4a,8,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-7-one
PubChem CID11520900
Molecular FormulaC62H80O9Si
Molecular Weight997.40 g/mol
Exact Mass996.56
IUPAC Name(2R,3S,4S,4aR,6S,8S,9S,9aS)-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-6-[[(2R,3S,5R,7R,8S)-3-hydroxy-5-methyl-7-phenylmethoxy-8-(phenylmethoxymethyl)oxocan-2-yl]methyl]-3,4,8-trimethyl-9-phenylmethoxy-3,4,4a,8,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-7-one
SMILESC[C@@H]1C[C@H](O)[C@@H](C[C@@H]2O[C@@H]3[C@@H](C)[C@H](C)[C@@H](CCCO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)O[C@H]3[C@@H](OCc3ccccc3)[C@H](C)C2=O)O[C@@H](COCc2ccccc2)[C@H](OCc2ccccc2)C1
InChIInChI=1S/C62H80O9Si/c1-43-36-52(63)54(69-57(42-65-39-47-24-13-8-14-25-47)55(37-43)66-40-48-26-15-9-16-27-48)38-56-58(64)46(4)59(67-41-49-28-17-10-18-29-49)61-60(71-56)45(3)44(2)53(70-61)34-23-35-68-72(62(5,6)7,50-30-19-11-20-31-50)51-32-21-12-22-33-51/h8-22,24-33,43-46,52-57,59-61,63H,23,34-42H2,1-7H3/t43-,44+,45+,46-,52+,53-,54-,55-,56+,57+,59+,60-,61+/m1/s1
InChIKeyWPOQPDLZRWUBJK-DOYQPQFGSA-N
XLogP10.68
TPSA101.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500997.40
LogP ≤ 510.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2R,3S,4S,4aR,6S,8S,9S,9aS)-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-6-[[(2R,3S,5R,7R,8S)-3-hydroxy-5-methyl-7-phenylmethoxy-8-(phenylmethoxymethyl)oxocan-2-yl]methyl]-3,4,8-trimethyl-9-phenylmethoxy-3,4,4a,8,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-7-one with MolForge

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Related Compounds

(3S,4R,6R,7R,8S,9R)-3-hydroxy-3-methyl-7,8,9-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-5-oxaspiro[3.5]nonan-2-one
CID 135009459
(3R,4S,5S,6R)-3,4-dibenzyl-4,5,6,7-tetrahydroxy-1-phenyl-3-phenylmethoxyheptan-2-one
CID 54113021
(2R,4aR,6R,8S,8aS)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methyl-8-phenylmethoxy-6-(3-phenylmethoxypropyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-b]pyran-3-one
CID 10876215
(2S,6S,7R)-2-[[(2R,3R,4R,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-[2-(methoxymethoxy)ethyl]-4,5-bis(phenylmethoxy)oxan-2-yl]methyl]-6-phenylmethoxy-7-(phenylmethoxymethyl)oxepan-3-one
CID 11228303
(1S,4S,5R,6R)-4-hydroxy-5-methyl-1-[(2R,3S,4S)-3-methyl-4-triethylsilyloxy-3,4-dihydro-2H-pyran-2-yl]-1,10-bis(phenylmethoxy)-6-triethylsilyloxydecan-2-one
CID 11422809
(2R,3S,7S)-7-[[(2R,3R,4S,5S,6S)-3-hydroxy-4,5-bis(phenylmethoxy)-6-[2-tri(propan-2-yl)silyloxyethyl]oxan-2-yl]methyl]-3-phenylmethoxy-2-(phenylmethoxymethyl)-2,3-dihydrooxepin-6-one
CID 11468594
tritert-butyl (2R,3S,4R,5S,6R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-7-[(4R,5R)-5-methyl-6-phenyl-4-phenylmethoxyhexyl]-6-phenylmethoxy-5-trimethylsilyloxyoxepane-2,3,4-tricarboxylate
CID 25241926
(2R,3S,4R,5R,6S)-2,4,6-Tris(benzyloxy)-3,5-bis((tert-butyldiphenylsilyl)oxy)cyclohexanone
CID 44216813
(2R,3R,5R,6aR,7S,10aS)-7-[(1S,5S)-5-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyhexyl]-5-methoxy-2,3-diphenyl-3,5,6,6a,7,10a-hexahydro-2H-1,4-benzodioxocin-8-one
CID 101453594
(2r,3s,4s,5r)-3,4,5-Tris(benzyloxy)-6-(benzyl-oxymethyl)tetrahydropyran-2-one
CID 129705465
(2S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carbaldehyde
CID 134832051
(2R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carbaldehyde
CID 134832052

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,4aR,6S,8S,9S,9aS)-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-6-[[(2R,3S,5R,7R,8S)-3-hydroxy-5-methyl-7-phenylmethoxy-8-(phenylmethoxymethyl)oxocan-2-yl]methyl]-3,4,8-trimethyl-9-phenylmethoxy-3,4,4a,8,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-7-one?
The IUPAC name of (2R,3S,4S,4aR,6S,8S,9S,9aS)-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-6-[[(2R,3S,5R,7R,8S)-3-hydroxy-5-methyl-7-phenylmethoxy-8-(phenylmethoxymethyl)oxocan-2-yl]methyl]-3,4,8-trimethyl-9-phenylmethoxy-3,4,4a,8,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-7-one (CID 11520900) is (2R,3S,4S,4aR,6S,8S,9S,9aS)-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-6-[[(2R,3S,5R,7R,8S)-3-hydroxy-5-methyl-7-phenylmethoxy-8-(phenylmethoxymethyl)oxocan-2-yl]methyl]-3,4,8-trimethyl-9-phenylmethoxy-3,4,4a,8,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-7-one.
What is the SMILES notation for (2R,3S,4S,4aR,6S,8S,9S,9aS)-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-6-[[(2R,3S,5R,7R,8S)-3-hydroxy-5-methyl-7-phenylmethoxy-8-(phenylmethoxymethyl)oxocan-2-yl]methyl]-3,4,8-trimethyl-9-phenylmethoxy-3,4,4a,8,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-7-one?
The canonical SMILES for (2R,3S,4S,4aR,6S,8S,9S,9aS)-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-6-[[(2R,3S,5R,7R,8S)-3-hydroxy-5-methyl-7-phenylmethoxy-8-(phenylmethoxymethyl)oxocan-2-yl]methyl]-3,4,8-trimethyl-9-phenylmethoxy-3,4,4a,8,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-7-one is C[C@@H]1C[C@H](O)[C@@H](C[C@@H]2O[C@@H]3[C@@H](C)[C@H](C)[C@@H](CCCO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)O[C@H]3[C@@H](OCc3ccccc3)[C@H](C)C2=O)O[C@@H](COCc2ccccc2)[C@H](OCc2ccccc2)C1.
What is the InChIKey of (2R,3S,4S,4aR,6S,8S,9S,9aS)-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-6-[[(2R,3S,5R,7R,8S)-3-hydroxy-5-methyl-7-phenylmethoxy-8-(phenylmethoxymethyl)oxocan-2-yl]methyl]-3,4,8-trimethyl-9-phenylmethoxy-3,4,4a,8,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-7-one?
The InChIKey is WPOQPDLZRWUBJK-DOYQPQFGSA-N. The full InChI is InChI=1S/C62H80O9Si/c1-43-36-52(63)54(69-57(42-65-39-47-24-13-8-14-25-47)55(37-43)66-40-48-26-15-9-16-27-48)38-56-58(64)46(4)59(67-41-49-28-17-10-18-29-49)61-60(71-56)45(3)44(2)53(70-61)34-23-35-68-72(62(5,6)7,50-30-19-11-20-31-50)51-32-21-12-22-33-51/h8-22,24-33,43-46,52-57,59-61,63H,23,34-42H2,1-7H3/t43-,44+,45+,46-,52+,53-,54-,55-,56+,57+,59+,60-,61+/m1/s1.
What are the key properties of (2R,3S,4S,4aR,6S,8S,9S,9aS)-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-6-[[(2R,3S,5R,7R,8S)-3-hydroxy-5-methyl-7-phenylmethoxy-8-(phenylmethoxymethyl)oxocan-2-yl]methyl]-3,4,8-trimethyl-9-phenylmethoxy-3,4,4a,8,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-7-one?
(2R,3S,4S,4aR,6S,8S,9S,9aS)-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-6-[[(2R,3S,5R,7R,8S)-3-hydroxy-5-methyl-7-phenylmethoxy-8-(phenylmethoxymethyl)oxocan-2-yl]methyl]-3,4,8-trimethyl-9-phenylmethoxy-3,4,4a,8,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-7-one has a molecular weight of 997.40 g/mol, XLogP of 10.68, 19 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,4aR,6S,8S,9S,9aS)-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-6-[[(2R,3S,5R,7R,8S)-3-hydroxy-5-methyl-7-phenylmethoxy-8-(phenylmethoxymethyl)oxocan-2-yl]methyl]-3,4,8-trimethyl-9-phenylmethoxy-3,4,4a,8,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-7-one is sourced from PubChem (CID 11520900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).