(1S,2R,4S,5S,6Z,8R)-2,8-dihydroxy-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]undec-6-en-3-one

C30H42O7 — CID 10744400

IUPAC(1S,2R,4S,5S,6Z,8R)-2,8-dihydroxy-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]undec-6-en-3-one
SMILESC=C[C@@H](OCc1ccc(OC)cc1)[C@]1([C@H]2/C=C\[C@]3(O)CC[C@H]([C@@H](O)C(=O)[C@H]2C)C3(C)C)COC(C)(C)O1
InChIInChI=1S/C30H42O7/c1-8-24(35-17-20-9-11-21(34-7)12-10-20)30(18-36-28(5,6)37-30)22-13-15-29(33)16-14-23(27(29,3)4)26(32)25(31)19(22)2/h8-13,15,19,22-24,26,32-33H,1,14,16-18H2,2-7H3/b15-13-/t19-,22-,23+,24+,26+,29-,30+/m0/s1
InChIKeyCAGHKDROIIZUMR-DRZMJQEMSA-N
MW514.66 g/mol
LogP4.21
Rot. Bonds7

About (1S,2R,4S,5S,6Z,8R)-2,8-dihydroxy-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]undec-6-en-3-one

(1S,2R,4S,5S,6Z,8R)-2,8-dihydroxy-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]undec-6-en-3-one (PubChem CID 10744400) has the molecular formula C30H42O7 and a molecular weight of 514.66 g/mol. Its IUPAC name is (1S,2R,4S,5S,6Z,8R)-2,8-dihydroxy-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]undec-6-en-3-one.

Molecular Properties

Compound Name(1S,2R,4S,5S,6Z,8R)-2,8-dihydroxy-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]undec-6-en-3-one
PubChem CID10744400
Molecular FormulaC30H42O7
Molecular Weight514.66 g/mol
Exact Mass514.29
IUPAC Name(1S,2R,4S,5S,6Z,8R)-2,8-dihydroxy-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]undec-6-en-3-one
SMILESC=C[C@@H](OCc1ccc(OC)cc1)[C@]1([C@H]2/C=C\[C@]3(O)CC[C@H]([C@@H](O)C(=O)[C@H]2C)C3(C)C)COC(C)(C)O1
InChIInChI=1S/C30H42O7/c1-8-24(35-17-20-9-11-21(34-7)12-10-20)30(18-36-28(5,6)37-30)22-13-15-29(33)16-14-23(27(29,3)4)26(32)25(31)19(22)2/h8-13,15,19,22-24,26,32-33H,1,14,16-18H2,2-7H3/b15-13-/t19-,22-,23+,24+,26+,29-,30+/m0/s1
InChIKeyCAGHKDROIIZUMR-DRZMJQEMSA-N
XLogP4.21
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.66
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S,2R,4S,5S,6Z,8R)-2,8-dihydroxy-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]undec-6-en-3-one with MolForge

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Related Compounds

(1S,2S,4S,5R,6S,8R,9S)-1,8-dihydroxy-5-[(4S)-4-[(1R)-1-[(4-methoxyphenyl)methoxy]prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-6,12,12-trimethyl-3-oxatricyclo[7.2.1.02,4]dodecan-7-one
CID 11800355
(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
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
(4S)-4-[(Z)-2-iodoethenyl]-4-[(1R)-1-[(4-methoxyphenyl)methoxy]prop-2-enyl]-2,2-dimethyl-1,3-dioxolane
CID 10836372
(1S,2R,4S,5S,7S,8R)-7-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-5-[(4S)-4-[(1S,2R)-2-hydroxy-1-[(4-methoxyphenyl)methoxy]propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(methoxymethoxy)-4,11,11-trimethylbicyclo[6.2.1]undecan-3-one
CID 125034060
(1S,2R,4R,5S,7S,8S)-5-[(2S,3R)-1,3-bis[(4-methoxyphenyl)methoxy]-2-phenylmethoxypent-4-en-2-yl]-7-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-2-(methoxymethoxy)-4,11,11-trimethylbicyclo[6.2.1]undecan-3-one
CID 10557552
(2R,3S)-3-[(4-methoxyphenyl)methoxy]pent-4-ene-1,2-diol
CID 102381132
(3R,4S)-4-[(2S,3S)-3-[(4-methoxyphenyl)methoxy]-4-methylhex-5-en-2-yl]-3-methyloxetan-2-one
CID 102109955
(3R,4S,5R)-3-ethenyl-4-hydroxy-5-[(4-methoxyphenyl)methoxymethyl]-3-methyloxolan-2-one
CID 134352834
N-[(E)-[(3S,4R,5R)-6-(5,5-dimethyl-1,3-dioxan-2-yl)-4-[(4-methoxyphenyl)methoxy]-3,5-dimethylhexan-2-ylidene]amino]-N-methylmethanamine
CID 10574444
(2S)-2-[(1R,4R,5S)-4-[(E,1S,2S)-4-iodo-2-methoxy-1-(methoxymethoxy)pent-3-enyl]-7,7-dimethyl-3-oxo-2-oxabicyclo[3.2.0]heptan-1-yl]-2-[(4-methoxyphenyl)methoxy]acetaldehyde
CID 24873752
1-[(4R)-4-(4-methoxyphenyl)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclohexan-1-ol
CID 134847609

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S,5S,6Z,8R)-2,8-dihydroxy-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]undec-6-en-3-one?
The IUPAC name of (1S,2R,4S,5S,6Z,8R)-2,8-dihydroxy-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]undec-6-en-3-one (CID 10744400) is (1S,2R,4S,5S,6Z,8R)-2,8-dihydroxy-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]undec-6-en-3-one.
What is the SMILES notation for (1S,2R,4S,5S,6Z,8R)-2,8-dihydroxy-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]undec-6-en-3-one?
The canonical SMILES for (1S,2R,4S,5S,6Z,8R)-2,8-dihydroxy-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]undec-6-en-3-one is C=C[C@@H](OCc1ccc(OC)cc1)[C@]1([C@H]2/C=C\[C@]3(O)CC[C@H]([C@@H](O)C(=O)[C@H]2C)C3(C)C)COC(C)(C)O1.
What is the InChIKey of (1S,2R,4S,5S,6Z,8R)-2,8-dihydroxy-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]undec-6-en-3-one?
The InChIKey is CAGHKDROIIZUMR-DRZMJQEMSA-N. The full InChI is InChI=1S/C30H42O7/c1-8-24(35-17-20-9-11-21(34-7)12-10-20)30(18-36-28(5,6)37-30)22-13-15-29(33)16-14-23(27(29,3)4)26(32)25(31)19(22)2/h8-13,15,19,22-24,26,32-33H,1,14,16-18H2,2-7H3/b15-13-/t19-,22-,23+,24+,26+,29-,30+/m0/s1.
What are the key properties of (1S,2R,4S,5S,6Z,8R)-2,8-dihydroxy-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]undec-6-en-3-one?
(1S,2R,4S,5S,6Z,8R)-2,8-dihydroxy-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]undec-6-en-3-one has a molecular weight of 514.66 g/mol, XLogP of 4.21, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S,5S,6Z,8R)-2,8-dihydroxy-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]undec-6-en-3-one is sourced from PubChem (CID 10744400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).