(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

C52H68O9Si — CID 11468594

IUPAC(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
SMILESCC(C)[Si](OCC[C@@H]1O[C@H](C[C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)C=CC2=O)[C@@H](O)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)(C(C)C)C(C)C
InChIInChI=1S/C52H68O9Si/c1-37(2)62(38(3)4,39(5)6)59-30-29-46-51(57-34-42-23-15-9-16-24-42)52(58-35-43-25-17-10-18-26-43)50(54)48(60-46)31-47-44(53)27-28-45(56-33-41-21-13-8-14-22-41)49(61-47)36-55-32-40-19-11-7-12-20-40/h7-28,37-39,45-52,54H,29-36H2,1-6H3/t45-,46-,47-,48+,49+,50+,51-,52-/m0/s1
InChIKeyPNUHCAJCCHZYLE-CRFUEBPLSA-N
MW865.19 g/mol
LogP9.95
Rot. Bonds22

About (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

(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 (PubChem CID 11468594) has the molecular formula C52H68O9Si and a molecular weight of 865.19 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11468594
Molecular FormulaC52H68O9Si
Molecular Weight865.19 g/mol
Exact Mass864.46
IUPAC Name(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
SMILESCC(C)[Si](OCC[C@@H]1O[C@H](C[C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)C=CC2=O)[C@@H](O)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)(C(C)C)C(C)C
InChIInChI=1S/C52H68O9Si/c1-37(2)62(38(3)4,39(5)6)59-30-29-46-51(57-34-42-23-15-9-16-24-42)52(58-35-43-25-17-10-18-26-43)50(54)48(60-46)31-47-44(53)27-28-45(56-33-41-21-13-8-14-22-41)49(61-47)36-55-32-40-19-11-7-12-20-40/h7-28,37-39,45-52,54H,29-36H2,1-6H3/t45-,46-,47-,48+,49+,50+,51-,52-/m0/s1
InChIKeyPNUHCAJCCHZYLE-CRFUEBPLSA-N
XLogP9.95
TPSA101.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500865.19
LogP ≤ 59.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,3S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,3,6-tris(phenylmethoxy)hexanoic acid
CID 10840693
(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
(2R,3S,7S)-7-[[(2R,3R,4R,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-[2-(methoxymethoxy)ethyl]-4,5-bis(phenylmethoxy)oxan-2-yl]methyl]-3-phenylmethoxy-2-(phenylmethoxymethyl)-2,3-dihydrooxepin-6-one
CID 11411896
2-[(2R,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethyl-1-phenylmethoxy-5-trityloxypentan-2-yl]cyclohex-2-en-1-one
CID 11498499
(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
(E)-4-[tert-butyl(diphenyl)silyl]oxy-1-[(2S,3S,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]but-2-en-1-one
CID 11967105
methyl (2S,4S,5R,6S)-5-benzoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-6-[(1R,2R)-1,2,3-tribenzoyloxypropyl]oxane-2-carboxylate
CID 14077585
(E,2S,8Z,10R)-8-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-1-[(4R,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-10,11-dihydroxy-3,3-dimethyl-2-phenylmethoxyundec-5-en-4-one
CID 101395986
methyl (2S)-2-hydroxy-4-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoate
CID 102257040
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)[Si](OCC[C@@H]1O[C@H](C[C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)C=CC2=O)[C@@H](O)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)(C(C)C)C(C)C.
What is the InChIKey of (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?
The InChIKey is PNUHCAJCCHZYLE-CRFUEBPLSA-N. The full InChI is InChI=1S/C52H68O9Si/c1-37(2)62(38(3)4,39(5)6)59-30-29-46-51(57-34-42-23-15-9-16-24-42)52(58-35-43-25-17-10-18-26-43)50(54)48(60-46)31-47-44(53)27-28-45(56-33-41-21-13-8-14-22-41)49(61-47)36-55-32-40-19-11-7-12-20-40/h7-28,37-39,45-52,54H,29-36H2,1-6H3/t45-,46-,47-,48+,49+,50+,51-,52-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 865.19 g/mol, XLogP of 9.95, 22 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11468594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).