(1S,2R,4R,5S,7S,8S)-7,8-dihydroxy-2-(methoxymethoxy)-5-[(4S)-4-[(1R)-1-[(4-methoxyphenyl)methoxy]prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4,11,11-trimethylbicyclo[6.2.1]undecan-3-one

C32H48O9 — CID 10555184

IUPAC(1S,2R,4R,5S,7S,8S)-7,8-dihydroxy-2-(methoxymethoxy)-5-[(4S)-4-[(1R)-1-[(4-methoxyphenyl)methoxy]prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4,11,11-trimethylbicyclo[6.2.1]undecan-3-one
SMILESC=C[C@@H](OCc1ccc(OC)cc1)[C@]1([C@H]2C[C@H](O)[C@]3(O)CC[C@H]([C@@H](OCOC)C(=O)[C@@H]2C)C3(C)C)COC(C)(C)O1
InChIInChI=1S/C32H48O9/c1-9-26(38-17-21-10-12-22(37-8)13-11-21)31(18-40-30(5,6)41-31)24-16-25(33)32(35)15-14-23(29(32,3)4)28(39-19-36-7)27(34)20(24)2/h9-13,20,23-26,28,33,35H,1,14-19H2,2-8H3/t20-,23-,24+,25+,26-,28-,31-,32-/m1/s1
InChIKeyLNVSOZIHWKWPNX-AVMLOLIMSA-N
MW576.73 g/mol
LogP4.03
Rot. Bonds10

About (1S,2R,4R,5S,7S,8S)-7,8-dihydroxy-2-(methoxymethoxy)-5-[(4S)-4-[(1R)-1-[(4-methoxyphenyl)methoxy]prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4,11,11-trimethylbicyclo[6.2.1]undecan-3-one

(1S,2R,4R,5S,7S,8S)-7,8-dihydroxy-2-(methoxymethoxy)-5-[(4S)-4-[(1R)-1-[(4-methoxyphenyl)methoxy]prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4,11,11-trimethylbicyclo[6.2.1]undecan-3-one (PubChem CID 10555184) has the molecular formula C32H48O9 and a molecular weight of 576.73 g/mol. Its IUPAC name is (1S,2R,4R,5S,7S,8S)-7,8-dihydroxy-2-(methoxymethoxy)-5-[(4S)-4-[(1R)-1-[(4-methoxyphenyl)methoxy]prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4,11,11-trimethylbicyclo[6.2.1]undecan-3-one.

Molecular Properties

Compound Name(1S,2R,4R,5S,7S,8S)-7,8-dihydroxy-2-(methoxymethoxy)-5-[(4S)-4-[(1R)-1-[(4-methoxyphenyl)methoxy]prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4,11,11-trimethylbicyclo[6.2.1]undecan-3-one
PubChem CID10555184
Molecular FormulaC32H48O9
Molecular Weight576.73 g/mol
Exact Mass576.33
IUPAC Name(1S,2R,4R,5S,7S,8S)-7,8-dihydroxy-2-(methoxymethoxy)-5-[(4S)-4-[(1R)-1-[(4-methoxyphenyl)methoxy]prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4,11,11-trimethylbicyclo[6.2.1]undecan-3-one
SMILESC=C[C@@H](OCc1ccc(OC)cc1)[C@]1([C@H]2C[C@H](O)[C@]3(O)CC[C@H]([C@@H](OCOC)C(=O)[C@@H]2C)C3(C)C)COC(C)(C)O1
InChIInChI=1S/C32H48O9/c1-9-26(38-17-21-10-12-22(37-8)13-11-21)31(18-40-30(5,6)41-31)24-16-25(33)32(35)15-14-23(29(32,3)4)28(39-19-36-7)27(34)20(24)2/h9-13,20,23-26,28,33,35H,1,14-19H2,2-8H3/t20-,23-,24+,25+,26-,28-,31-,32-/m1/s1
InChIKeyLNVSOZIHWKWPNX-AVMLOLIMSA-N
XLogP4.03
TPSA112.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.73
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,2R,4R,5S,7S,8S)-7,8-dihydroxy-2-(methoxymethoxy)-5-[(4S)-4-[(1R)-1-[(4-methoxyphenyl)methoxy]prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4,11,11-trimethylbicyclo[6.2.1]undecan-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R,5S,7S,8S)-7,8-dihydroxy-2-(methoxymethoxy)-5-[(4S)-4-[(1R)-1-[(4-methoxyphenyl)methoxy]prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4,11,11-trimethylbicyclo[6.2.1]undecan-3-one?
The IUPAC name of (1S,2R,4R,5S,7S,8S)-7,8-dihydroxy-2-(methoxymethoxy)-5-[(4S)-4-[(1R)-1-[(4-methoxyphenyl)methoxy]prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4,11,11-trimethylbicyclo[6.2.1]undecan-3-one (CID 10555184) is (1S,2R,4R,5S,7S,8S)-7,8-dihydroxy-2-(methoxymethoxy)-5-[(4S)-4-[(1R)-1-[(4-methoxyphenyl)methoxy]prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4,11,11-trimethylbicyclo[6.2.1]undecan-3-one.
What is the SMILES notation for (1S,2R,4R,5S,7S,8S)-7,8-dihydroxy-2-(methoxymethoxy)-5-[(4S)-4-[(1R)-1-[(4-methoxyphenyl)methoxy]prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4,11,11-trimethylbicyclo[6.2.1]undecan-3-one?
The canonical SMILES for (1S,2R,4R,5S,7S,8S)-7,8-dihydroxy-2-(methoxymethoxy)-5-[(4S)-4-[(1R)-1-[(4-methoxyphenyl)methoxy]prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4,11,11-trimethylbicyclo[6.2.1]undecan-3-one is C=C[C@@H](OCc1ccc(OC)cc1)[C@]1([C@H]2C[C@H](O)[C@]3(O)CC[C@H]([C@@H](OCOC)C(=O)[C@@H]2C)C3(C)C)COC(C)(C)O1.
What is the InChIKey of (1S,2R,4R,5S,7S,8S)-7,8-dihydroxy-2-(methoxymethoxy)-5-[(4S)-4-[(1R)-1-[(4-methoxyphenyl)methoxy]prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4,11,11-trimethylbicyclo[6.2.1]undecan-3-one?
The InChIKey is LNVSOZIHWKWPNX-AVMLOLIMSA-N. The full InChI is InChI=1S/C32H48O9/c1-9-26(38-17-21-10-12-22(37-8)13-11-21)31(18-40-30(5,6)41-31)24-16-25(33)32(35)15-14-23(29(32,3)4)28(39-19-36-7)27(34)20(24)2/h9-13,20,23-26,28,33,35H,1,14-19H2,2-8H3/t20-,23-,24+,25+,26-,28-,31-,32-/m1/s1.
What are the key properties of (1S,2R,4R,5S,7S,8S)-7,8-dihydroxy-2-(methoxymethoxy)-5-[(4S)-4-[(1R)-1-[(4-methoxyphenyl)methoxy]prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4,11,11-trimethylbicyclo[6.2.1]undecan-3-one?
(1S,2R,4R,5S,7S,8S)-7,8-dihydroxy-2-(methoxymethoxy)-5-[(4S)-4-[(1R)-1-[(4-methoxyphenyl)methoxy]prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4,11,11-trimethylbicyclo[6.2.1]undecan-3-one has a molecular weight of 576.73 g/mol, XLogP of 4.03, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R,5S,7S,8S)-7,8-dihydroxy-2-(methoxymethoxy)-5-[(4S)-4-[(1R)-1-[(4-methoxyphenyl)methoxy]prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4,11,11-trimethylbicyclo[6.2.1]undecan-3-one is sourced from PubChem (CID 10555184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).