(1R,3aR,5R,9E,12aS)-1-(2-hydroxypropan-2-yl)-3a,10-dimethyl-6-methylidene-1,2,3,4,5,7,8,11,12,12a-decahydrocyclopenta[11]annulen-5-ol

C20H34O2 — CID 101385924

IUPAC(1R,3aR,5R,9E,12aS)-1-(2-hydroxypropan-2-yl)-3a,10-dimethyl-6-methylidene-1,2,3,4,5,7,8,11,12,12a-decahydrocyclopenta[11]annulen-5-ol
SMILESC=C1CC/C=C(\C)CC[C@H]2[C@H](C(C)(C)O)CC[C@]2(C)C[C@H]1O
InChIInChI=1S/C20H34O2/c1-14-7-6-8-15(2)18(21)13-20(5)12-11-16(19(3,4)22)17(20)10-9-14/h7,16-18,21-22H,2,6,8-13H2,1,3-5H3/b14-7+/t16-,17+,18-,20-/m1/s1
InChIKeyWBINYYYURGZSDP-OJMDBKLWSA-N
MW306.49 g/mol
LogP4.62
Rot. Bonds1

About (1R,3aR,5R,9E,12aS)-1-(2-hydroxypropan-2-yl)-3a,10-dimethyl-6-methylidene-1,2,3,4,5,7,8,11,12,12a-decahydrocyclopenta[11]annulen-5-ol

(1R,3aR,5R,9E,12aS)-1-(2-hydroxypropan-2-yl)-3a,10-dimethyl-6-methylidene-1,2,3,4,5,7,8,11,12,12a-decahydrocyclopenta[11]annulen-5-ol (PubChem CID 101385924) has the molecular formula C20H34O2 and a molecular weight of 306.49 g/mol. Its IUPAC name is (1R,3aR,5R,9E,12aS)-1-(2-hydroxypropan-2-yl)-3a,10-dimethyl-6-methylidene-1,2,3,4,5,7,8,11,12,12a-decahydrocyclopenta[11]annulen-5-ol.

Molecular Properties

Compound Name(1R,3aR,5R,9E,12aS)-1-(2-hydroxypropan-2-yl)-3a,10-dimethyl-6-methylidene-1,2,3,4,5,7,8,11,12,12a-decahydrocyclopenta[11]annulen-5-ol
PubChem CID101385924
Molecular FormulaC20H34O2
Molecular Weight306.49 g/mol
Exact Mass306.26
IUPAC Name(1R,3aR,5R,9E,12aS)-1-(2-hydroxypropan-2-yl)-3a,10-dimethyl-6-methylidene-1,2,3,4,5,7,8,11,12,12a-decahydrocyclopenta[11]annulen-5-ol
SMILESC=C1CC/C=C(\C)CC[C@H]2[C@H](C(C)(C)O)CC[C@]2(C)C[C@H]1O
InChIInChI=1S/C20H34O2/c1-14-7-6-8-15(2)18(21)13-20(5)12-11-16(19(3,4)22)17(20)10-9-14/h7,16-18,21-22H,2,6,8-13H2,1,3-5H3/b14-7+/t16-,17+,18-,20-/m1/s1
InChIKeyWBINYYYURGZSDP-OJMDBKLWSA-N
XLogP4.62
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.49
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,3aR,5R,9E,12aS)-1-(2-hydroxypropan-2-yl)-3a,10-dimethyl-6-methylidene-1,2,3,4,5,7,8,11,12,12a-decahydrocyclopenta[11]annulen-5-ol with MolForge

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(1R,2S,3S)-5-[(Z)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-2-butyl-4-methylcyclohex-4-ene-1,3-diol
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Frequently Asked Questions

What is the IUPAC name of (1R,3aR,5R,9E,12aS)-1-(2-hydroxypropan-2-yl)-3a,10-dimethyl-6-methylidene-1,2,3,4,5,7,8,11,12,12a-decahydrocyclopenta[11]annulen-5-ol?
The IUPAC name of (1R,3aR,5R,9E,12aS)-1-(2-hydroxypropan-2-yl)-3a,10-dimethyl-6-methylidene-1,2,3,4,5,7,8,11,12,12a-decahydrocyclopenta[11]annulen-5-ol (CID 101385924) is (1R,3aR,5R,9E,12aS)-1-(2-hydroxypropan-2-yl)-3a,10-dimethyl-6-methylidene-1,2,3,4,5,7,8,11,12,12a-decahydrocyclopenta[11]annulen-5-ol.
What is the SMILES notation for (1R,3aR,5R,9E,12aS)-1-(2-hydroxypropan-2-yl)-3a,10-dimethyl-6-methylidene-1,2,3,4,5,7,8,11,12,12a-decahydrocyclopenta[11]annulen-5-ol?
The canonical SMILES for (1R,3aR,5R,9E,12aS)-1-(2-hydroxypropan-2-yl)-3a,10-dimethyl-6-methylidene-1,2,3,4,5,7,8,11,12,12a-decahydrocyclopenta[11]annulen-5-ol is C=C1CC/C=C(\C)CC[C@H]2[C@H](C(C)(C)O)CC[C@]2(C)C[C@H]1O.
What is the InChIKey of (1R,3aR,5R,9E,12aS)-1-(2-hydroxypropan-2-yl)-3a,10-dimethyl-6-methylidene-1,2,3,4,5,7,8,11,12,12a-decahydrocyclopenta[11]annulen-5-ol?
The InChIKey is WBINYYYURGZSDP-OJMDBKLWSA-N. The full InChI is InChI=1S/C20H34O2/c1-14-7-6-8-15(2)18(21)13-20(5)12-11-16(19(3,4)22)17(20)10-9-14/h7,16-18,21-22H,2,6,8-13H2,1,3-5H3/b14-7+/t16-,17+,18-,20-/m1/s1.
What are the key properties of (1R,3aR,5R,9E,12aS)-1-(2-hydroxypropan-2-yl)-3a,10-dimethyl-6-methylidene-1,2,3,4,5,7,8,11,12,12a-decahydrocyclopenta[11]annulen-5-ol?
(1R,3aR,5R,9E,12aS)-1-(2-hydroxypropan-2-yl)-3a,10-dimethyl-6-methylidene-1,2,3,4,5,7,8,11,12,12a-decahydrocyclopenta[11]annulen-5-ol has a molecular weight of 306.49 g/mol, XLogP of 4.62, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,5R,9E,12aS)-1-(2-hydroxypropan-2-yl)-3a,10-dimethyl-6-methylidene-1,2,3,4,5,7,8,11,12,12a-decahydrocyclopenta[11]annulen-5-ol is sourced from PubChem (CID 101385924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).