1-[(1S,2R,3S,5R,6S,7S,11R)-6,7-dihydroxy-2-(methoxymethoxy)-11-[(4S)-4-[(1R)-1-[(4-methoxyphenyl)methoxy]prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-10,10-dimethyl-4-oxatricyclo[5.2.1.13,5]undecan-3-yl]ethanone

C32H46O10 — CID 10579301

IUPAC1-[(1S,2R,3S,5R,6S,7S,11R)-6,7-dihydroxy-2-(methoxymethoxy)-11-[(4S)-4-[(1R)-1-[(4-methoxyphenyl)methoxy]prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-10,10-dimethyl-4-oxatricyclo[5.2.1.13,5]undecan-3-yl]ethanone
SMILESC=C[C@@H](OCc1ccc(OC)cc1)[C@]1([C@H]2[C@H]3O[C@]2(C(C)=O)[C@H](OCOC)[C@H]2CC[C@@](O)([C@H]3O)C2(C)C)COC(C)(C)O1
InChIInChI=1S/C32H46O10/c1-9-23(38-16-20-10-12-21(37-8)13-11-20)30(17-40-29(5,6)42-30)25-24-26(34)31(35)15-14-22(28(31,3)4)27(39-18-36-7)32(25,41-24)19(2)33/h9-13,22-27,34-35H,1,14-18H2,2-8H3/t22-,23-,24-,25-,26+,27-,30+,31-,32+/m1/s1
InChIKeyUJXNXZMHVBPEEU-WYZAMPOMSA-N
MW590.71 g/mol
LogP3.16
Rot. Bonds11

About 1-[(1S,2R,3S,5R,6S,7S,11R)-6,7-dihydroxy-2-(methoxymethoxy)-11-[(4S)-4-[(1R)-1-[(4-methoxyphenyl)methoxy]prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-10,10-dimethyl-4-oxatricyclo[5.2.1.13,5]undecan-3-yl]ethanone

1-[(1S,2R,3S,5R,6S,7S,11R)-6,7-dihydroxy-2-(methoxymethoxy)-11-[(4S)-4-[(1R)-1-[(4-methoxyphenyl)methoxy]prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-10,10-dimethyl-4-oxatricyclo[5.2.1.13,5]undecan-3-yl]ethanone (PubChem CID 10579301) has the molecular formula C32H46O10 and a molecular weight of 590.71 g/mol. Its IUPAC name is 1-[(1S,2R,3S,5R,6S,7S,11R)-6,7-dihydroxy-2-(methoxymethoxy)-11-[(4S)-4-[(1R)-1-[(4-methoxyphenyl)methoxy]prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-10,10-dimethyl-4-oxatricyclo[5.2.1.13,5]undecan-3-yl]ethanone.

Molecular Properties

Compound Name1-[(1S,2R,3S,5R,6S,7S,11R)-6,7-dihydroxy-2-(methoxymethoxy)-11-[(4S)-4-[(1R)-1-[(4-methoxyphenyl)methoxy]prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-10,10-dimethyl-4-oxatricyclo[5.2.1.13,5]undecan-3-yl]ethanone
PubChem CID10579301
Molecular FormulaC32H46O10
Molecular Weight590.71 g/mol
Exact Mass590.31
IUPAC Name1-[(1S,2R,3S,5R,6S,7S,11R)-6,7-dihydroxy-2-(methoxymethoxy)-11-[(4S)-4-[(1R)-1-[(4-methoxyphenyl)methoxy]prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-10,10-dimethyl-4-oxatricyclo[5.2.1.13,5]undecan-3-yl]ethanone
SMILESC=C[C@@H](OCc1ccc(OC)cc1)[C@]1([C@H]2[C@H]3O[C@]2(C(C)=O)[C@H](OCOC)[C@H]2CC[C@@](O)([C@H]3O)C2(C)C)COC(C)(C)O1
InChIInChI=1S/C32H46O10/c1-9-23(38-16-20-10-12-21(37-8)13-11-20)30(17-40-29(5,6)42-30)25-24-26(34)31(35)15-14-22(28(31,3)4)27(39-18-36-7)32(25,41-24)19(2)33/h9-13,22-27,34-35H,1,14-18H2,2-8H3/t22-,23-,24-,25-,26+,27-,30+,31-,32+/m1/s1
InChIKeyUJXNXZMHVBPEEU-WYZAMPOMSA-N
XLogP3.16
TPSA122.14 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.71
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-[(1S,2R,3S,5R,6S,7S,11R)-6,7-dihydroxy-2-(methoxymethoxy)-11-[(4S)-4-[(1R)-1-[(4-methoxyphenyl)methoxy]prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-10,10-dimethyl-4-oxatricyclo[5.2.1.13,5]undecan-3-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R,3S,5R,6S,7S,11R)-6,7-dihydroxy-2-(methoxymethoxy)-11-[(4S)-4-[(1R)-1-[(4-methoxyphenyl)methoxy]prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-10,10-dimethyl-4-oxatricyclo[5.2.1.13,5]undecan-3-yl]ethanone?
The IUPAC name of 1-[(1S,2R,3S,5R,6S,7S,11R)-6,7-dihydroxy-2-(methoxymethoxy)-11-[(4S)-4-[(1R)-1-[(4-methoxyphenyl)methoxy]prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-10,10-dimethyl-4-oxatricyclo[5.2.1.13,5]undecan-3-yl]ethanone (CID 10579301) is 1-[(1S,2R,3S,5R,6S,7S,11R)-6,7-dihydroxy-2-(methoxymethoxy)-11-[(4S)-4-[(1R)-1-[(4-methoxyphenyl)methoxy]prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-10,10-dimethyl-4-oxatricyclo[5.2.1.13,5]undecan-3-yl]ethanone.
What is the SMILES notation for 1-[(1S,2R,3S,5R,6S,7S,11R)-6,7-dihydroxy-2-(methoxymethoxy)-11-[(4S)-4-[(1R)-1-[(4-methoxyphenyl)methoxy]prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-10,10-dimethyl-4-oxatricyclo[5.2.1.13,5]undecan-3-yl]ethanone?
The canonical SMILES for 1-[(1S,2R,3S,5R,6S,7S,11R)-6,7-dihydroxy-2-(methoxymethoxy)-11-[(4S)-4-[(1R)-1-[(4-methoxyphenyl)methoxy]prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-10,10-dimethyl-4-oxatricyclo[5.2.1.13,5]undecan-3-yl]ethanone is C=C[C@@H](OCc1ccc(OC)cc1)[C@]1([C@H]2[C@H]3O[C@]2(C(C)=O)[C@H](OCOC)[C@H]2CC[C@@](O)([C@H]3O)C2(C)C)COC(C)(C)O1.
What is the InChIKey of 1-[(1S,2R,3S,5R,6S,7S,11R)-6,7-dihydroxy-2-(methoxymethoxy)-11-[(4S)-4-[(1R)-1-[(4-methoxyphenyl)methoxy]prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-10,10-dimethyl-4-oxatricyclo[5.2.1.13,5]undecan-3-yl]ethanone?
The InChIKey is UJXNXZMHVBPEEU-WYZAMPOMSA-N. The full InChI is InChI=1S/C32H46O10/c1-9-23(38-16-20-10-12-21(37-8)13-11-20)30(17-40-29(5,6)42-30)25-24-26(34)31(35)15-14-22(28(31,3)4)27(39-18-36-7)32(25,41-24)19(2)33/h9-13,22-27,34-35H,1,14-18H2,2-8H3/t22-,23-,24-,25-,26+,27-,30+,31-,32+/m1/s1.
What are the key properties of 1-[(1S,2R,3S,5R,6S,7S,11R)-6,7-dihydroxy-2-(methoxymethoxy)-11-[(4S)-4-[(1R)-1-[(4-methoxyphenyl)methoxy]prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-10,10-dimethyl-4-oxatricyclo[5.2.1.13,5]undecan-3-yl]ethanone?
1-[(1S,2R,3S,5R,6S,7S,11R)-6,7-dihydroxy-2-(methoxymethoxy)-11-[(4S)-4-[(1R)-1-[(4-methoxyphenyl)methoxy]prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-10,10-dimethyl-4-oxatricyclo[5.2.1.13,5]undecan-3-yl]ethanone has a molecular weight of 590.71 g/mol, XLogP of 3.16, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R,3S,5R,6S,7S,11R)-6,7-dihydroxy-2-(methoxymethoxy)-11-[(4S)-4-[(1R)-1-[(4-methoxyphenyl)methoxy]prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-10,10-dimethyl-4-oxatricyclo[5.2.1.13,5]undecan-3-yl]ethanone is sourced from PubChem (CID 10579301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).