(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

C30H42O8 — CID 11800355

IUPAC(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
SMILESC=C[C@@H](OCc1ccc(OC)cc1)[C@]1([C@H]2[C@@H]3O[C@@H]3[C@]3(O)CC[C@H]([C@@H](O)C(=O)[C@H]2C)C3(C)C)COC(C)(C)O1
InChIInChI=1S/C30H42O8/c1-8-21(35-15-18-9-11-19(34-7)12-10-18)29(16-36-28(5,6)38-29)22-17(2)23(31)24(32)20-13-14-30(33,27(20,3)4)26-25(22)37-26/h8-12,17,20-22,24-26,32-33H,1,13-16H2,2-7H3/t17-,20+,21+,22+,24+,25-,26-,29-,30+/m0/s1
InChIKeyHUBSVJLOOVHTAA-IPBBUSNWSA-N
MW530.66 g/mol
LogP3.42
Rot. Bonds7

About (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

(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 (PubChem CID 11800355) has the molecular formula C30H42O8 and a molecular weight of 530.66 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11800355
Molecular FormulaC30H42O8
Molecular Weight530.66 g/mol
Exact Mass530.29
IUPAC Name(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
SMILESC=C[C@@H](OCc1ccc(OC)cc1)[C@]1([C@H]2[C@@H]3O[C@@H]3[C@]3(O)CC[C@H]([C@@H](O)C(=O)[C@H]2C)C3(C)C)COC(C)(C)O1
InChIInChI=1S/C30H42O8/c1-8-21(35-15-18-9-11-19(34-7)12-10-18)29(16-36-28(5,6)38-29)22-17(2)23(31)24(32)20-13-14-30(33,27(20,3)4)26-25(22)37-26/h8-12,17,20-22,24-26,32-33H,1,13-16H2,2-7H3/t17-,20+,21+,22+,24+,25-,26-,29-,30+/m0/s1
InChIKeyHUBSVJLOOVHTAA-IPBBUSNWSA-N
XLogP3.42
TPSA106.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.66
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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
(4S)-4-[(Z)-2-iodoethenyl]-4-[(1R)-1-[(4-methoxyphenyl)methoxy]prop-2-enyl]-2,2-dimethyl-1,3-dioxolane
CID 10836372
(1S,2R,5S,6R,7R,8R,9S)-9-[(2S,3R)-1,3-bis[(4-methoxyphenyl)methoxy]-2-phenylmethoxypent-4-en-2-yl]-6-(methoxymethoxy)-8,12,12-trimethyl-11-oxatricyclo[5.3.1.12,5]dodecan-2-ol
CID 99694895
(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
(4S,5R,6S)-6-[(2R)-but-3-en-2-yl]-4-[(4-methoxyphenyl)methoxy]-5-methyloxan-2-one
CID 11738257
(3R,4S,5R)-3-ethenyl-4-hydroxy-5-[(4-methoxyphenyl)methoxymethyl]-3-methyloxolan-2-one
CID 134352834
(1R,4S,5S)-5-[(4-methoxyphenyl)methoxy]-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane
CID 100964570
ethyl 2-[(2S,4S,5R,6S)-6-[(2R)-but-3-en-2-yl]-2-hydroxy-4-[(4-methoxyphenyl)methoxy]-5-methyloxan-2-yl]acetate
CID 11176826
(1R,3S,7R,9R)-8-[(4-methoxyphenyl)methoxy]-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-ol
CID 11646597

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C[C@@H](OCc1ccc(OC)cc1)[C@]1([C@H]2[C@@H]3O[C@@H]3[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,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?
The InChIKey is HUBSVJLOOVHTAA-IPBBUSNWSA-N. The full InChI is InChI=1S/C30H42O8/c1-8-21(35-15-18-9-11-19(34-7)12-10-18)29(16-36-28(5,6)38-29)22-17(2)23(31)24(32)20-13-14-30(33,27(20,3)4)26-25(22)37-26/h8-12,17,20-22,24-26,32-33H,1,13-16H2,2-7H3/t17-,20+,21+,22+,24+,25-,26-,29-,30+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 530.66 g/mol, XLogP of 3.42, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11800355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).