(1R,3aR,4E,6R,8Z,10S,12S,12aS)-1-(2-hydroxypropan-2-yl)-3a,6,10-trimethyl-1,2,3,6,7,11,12,12a-octahydrocyclopenta[11]annulene-10,12-diol

C20H34O3 — CID 162985438

IUPAC(1R,3aR,4E,6R,8Z,10S,12S,12aS)-1-(2-hydroxypropan-2-yl)-3a,6,10-trimethyl-1,2,3,6,7,11,12,12a-octahydrocyclopenta[11]annulene-10,12-diol
SMILESC[C@H]1/C=C/[C@@]2(C)CC[C@@H](C(C)(C)O)[C@@H]2[C@@H](O)C[C@](C)(O)/C=C\C1
InChIInChI=1S/C20H34O3/c1-14-7-6-10-20(5,23)13-16(21)17-15(18(2,3)22)9-12-19(17,4)11-8-14/h6,8,10-11,14-17,21-23H,7,9,12-13H2,1-5H3/b10-6-,11-8+/t14-,15-,16+,17-,19+,20-/m1/s1
InChIKeyCINFXKCUQDROKC-NEEZAFJCSA-N
MW322.49 g/mol
LogP3.44
Rot. Bonds1

About (1R,3aR,4E,6R,8Z,10S,12S,12aS)-1-(2-hydroxypropan-2-yl)-3a,6,10-trimethyl-1,2,3,6,7,11,12,12a-octahydrocyclopenta[11]annulene-10,12-diol

(1R,3aR,4E,6R,8Z,10S,12S,12aS)-1-(2-hydroxypropan-2-yl)-3a,6,10-trimethyl-1,2,3,6,7,11,12,12a-octahydrocyclopenta[11]annulene-10,12-diol (PubChem CID 162985438) has the molecular formula C20H34O3 and a molecular weight of 322.49 g/mol. Its IUPAC name is (1R,3aR,4E,6R,8Z,10S,12S,12aS)-1-(2-hydroxypropan-2-yl)-3a,6,10-trimethyl-1,2,3,6,7,11,12,12a-octahydrocyclopenta[11]annulene-10,12-diol.

Molecular Properties

Compound Name(1R,3aR,4E,6R,8Z,10S,12S,12aS)-1-(2-hydroxypropan-2-yl)-3a,6,10-trimethyl-1,2,3,6,7,11,12,12a-octahydrocyclopenta[11]annulene-10,12-diol
PubChem CID162985438
Molecular FormulaC20H34O3
Molecular Weight322.49 g/mol
Exact Mass322.25
IUPAC Name(1R,3aR,4E,6R,8Z,10S,12S,12aS)-1-(2-hydroxypropan-2-yl)-3a,6,10-trimethyl-1,2,3,6,7,11,12,12a-octahydrocyclopenta[11]annulene-10,12-diol
SMILESC[C@H]1/C=C/[C@@]2(C)CC[C@@H](C(C)(C)O)[C@@H]2[C@@H](O)C[C@](C)(O)/C=C\C1
InChIInChI=1S/C20H34O3/c1-14-7-6-10-20(5,23)13-16(21)17-15(18(2,3)22)9-12-19(17,4)11-8-14/h6,8,10-11,14-17,21-23H,7,9,12-13H2,1-5H3/b10-6-,11-8+/t14-,15-,16+,17-,19+,20-/m1/s1
InChIKeyCINFXKCUQDROKC-NEEZAFJCSA-N
XLogP3.44
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.49
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,3aR,4E,6R,8Z,10S,12S,12aS)-1-(2-hydroxypropan-2-yl)-3a,6,10-trimethyl-1,2,3,6,7,11,12,12a-octahydrocyclopenta[11]annulene-10,12-diol with MolForge

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Related Compounds

[(3aR,4E,8E)-1-(2-acetyloxypropan-2-yl)-10-hydroxy-3a,6,10-trimethyl-1,2,3,6,7,11,12,12a-octahydrocyclopenta[11]annulen-12-yl] acetate
CID 5387256
[10-acetyloxy-1-(2-acetyloxypropan-2-yl)-3a,6,10-trimethyl-1,2,3,6,7,11,12,12a-octahydrocyclopenta[11]annulen-12-yl] acetate
CID 74000145
[4-hydroxy-3-(2-hydroxypropan-2-yl)-6,10,12a-trimethyl-2,3,3a,4,5,8,9,10-octahydro-1H-cyclopenta[11]annulen-9-yl] acetate
CID 85198651
[(1S,3aS,4E,6R,9E,12R,12aR)-1-(2-hydroxypropan-2-yl)-3a,6,10-trimethyl-2,3,6,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-12-yl] acetate
CID 162947422
(4S)-1,4-dimethylcyclohex-2-en-1-ol
CID 89083200
(1R,3R,4R)-4-(2-hydroxypropan-2-yl)-1-methylcyclohexane-1,3-diol
CID 86333734
(3R,3aS,4S,5S,8aR)-3-(2-hydroxypropan-2-yl)-5,8a-dimethyl-2,3,3a,4,5,6,7,8-octahydro-1H-azulen-4-ol
CID 102033115
2-[(1R,3aR,4E,6R,9E,12S)-8,12-dihydroxy-3a,6,10-trimethyl-2,3,6,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-1-yl]propan-2-yl acetate
CID 162938655
(1R,3R,6S)-3,6-dimethylcyclohex-4-ene-1,3-diol
CID 14661581
(1R,4R,5R,6R,7R,10R)-7-(2-hydroxypropan-2-yl)-4,10-dimethyltricyclo[4.4.0.01,5]decan-4-ol
CID 163037310
[1-(2-acetyloxypropan-2-yl)-9-hydroxy-3a,6,10-trimethyl-2,3,6,7,8,9,12,12a-octahydro-1H-cyclopenta[11]annulen-12-yl] acetate
CID 163154160
7-hydroxy-5-(2-hydroxypropan-2-yl)-2,9,13-trimethyltetracyclo[7.5.0.02,6.010,14]tetradecan-11-one
CID 163115910

Frequently Asked Questions

What is the IUPAC name of (1R,3aR,4E,6R,8Z,10S,12S,12aS)-1-(2-hydroxypropan-2-yl)-3a,6,10-trimethyl-1,2,3,6,7,11,12,12a-octahydrocyclopenta[11]annulene-10,12-diol?
The IUPAC name of (1R,3aR,4E,6R,8Z,10S,12S,12aS)-1-(2-hydroxypropan-2-yl)-3a,6,10-trimethyl-1,2,3,6,7,11,12,12a-octahydrocyclopenta[11]annulene-10,12-diol (CID 162985438) is (1R,3aR,4E,6R,8Z,10S,12S,12aS)-1-(2-hydroxypropan-2-yl)-3a,6,10-trimethyl-1,2,3,6,7,11,12,12a-octahydrocyclopenta[11]annulene-10,12-diol.
What is the SMILES notation for (1R,3aR,4E,6R,8Z,10S,12S,12aS)-1-(2-hydroxypropan-2-yl)-3a,6,10-trimethyl-1,2,3,6,7,11,12,12a-octahydrocyclopenta[11]annulene-10,12-diol?
The canonical SMILES for (1R,3aR,4E,6R,8Z,10S,12S,12aS)-1-(2-hydroxypropan-2-yl)-3a,6,10-trimethyl-1,2,3,6,7,11,12,12a-octahydrocyclopenta[11]annulene-10,12-diol is C[C@H]1/C=C/[C@@]2(C)CC[C@@H](C(C)(C)O)[C@@H]2[C@@H](O)C[C@](C)(O)/C=C\C1.
What is the InChIKey of (1R,3aR,4E,6R,8Z,10S,12S,12aS)-1-(2-hydroxypropan-2-yl)-3a,6,10-trimethyl-1,2,3,6,7,11,12,12a-octahydrocyclopenta[11]annulene-10,12-diol?
The InChIKey is CINFXKCUQDROKC-NEEZAFJCSA-N. The full InChI is InChI=1S/C20H34O3/c1-14-7-6-10-20(5,23)13-16(21)17-15(18(2,3)22)9-12-19(17,4)11-8-14/h6,8,10-11,14-17,21-23H,7,9,12-13H2,1-5H3/b10-6-,11-8+/t14-,15-,16+,17-,19+,20-/m1/s1.
What are the key properties of (1R,3aR,4E,6R,8Z,10S,12S,12aS)-1-(2-hydroxypropan-2-yl)-3a,6,10-trimethyl-1,2,3,6,7,11,12,12a-octahydrocyclopenta[11]annulene-10,12-diol?
(1R,3aR,4E,6R,8Z,10S,12S,12aS)-1-(2-hydroxypropan-2-yl)-3a,6,10-trimethyl-1,2,3,6,7,11,12,12a-octahydrocyclopenta[11]annulene-10,12-diol has a molecular weight of 322.49 g/mol, XLogP of 3.44, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,4E,6R,8Z,10S,12S,12aS)-1-(2-hydroxypropan-2-yl)-3a,6,10-trimethyl-1,2,3,6,7,11,12,12a-octahydrocyclopenta[11]annulene-10,12-diol is sourced from PubChem (CID 162985438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).