(1R,3aR,9E,12R,12aR)-1-(2-hydroxypropan-2-yl)-3a,10-dimethyl-6-methylidene-3,4,5,7,8,11,12,12a-octahydro-2H-cyclopenta[11]annulene-1,12-diol

C20H34O3 — CID 171119637

IUPAC(1R,3aR,9E,12R,12aR)-1-(2-hydroxypropan-2-yl)-3a,10-dimethyl-6-methylidene-3,4,5,7,8,11,12,12a-octahydro-2H-cyclopenta[11]annulene-1,12-diol
SMILESC=C1CC/C=C(\C)C[C@@H](O)[C@H]2[C@](C)(CC1)CC[C@]2(O)C(C)(C)O
InChIInChI=1S/C20H34O3/c1-14-7-6-8-15(2)13-16(21)17-19(5,10-9-14)11-12-20(17,23)18(3,4)22/h8,16-17,21-23H,1,6-7,9-13H2,2-5H3/b15-8+/t16-,17+,19-,20-/m1/s1
InChIKeyDIVHJQBQFDNNGP-DMWGLHFQSA-N
MW322.49 g/mol
LogP3.73
Rot. Bonds1

About (1R,3aR,9E,12R,12aR)-1-(2-hydroxypropan-2-yl)-3a,10-dimethyl-6-methylidene-3,4,5,7,8,11,12,12a-octahydro-2H-cyclopenta[11]annulene-1,12-diol

(1R,3aR,9E,12R,12aR)-1-(2-hydroxypropan-2-yl)-3a,10-dimethyl-6-methylidene-3,4,5,7,8,11,12,12a-octahydro-2H-cyclopenta[11]annulene-1,12-diol (PubChem CID 171119637) has the molecular formula C20H34O3 and a molecular weight of 322.49 g/mol. Its IUPAC name is (1R,3aR,9E,12R,12aR)-1-(2-hydroxypropan-2-yl)-3a,10-dimethyl-6-methylidene-3,4,5,7,8,11,12,12a-octahydro-2H-cyclopenta[11]annulene-1,12-diol.

Molecular Properties

Compound Name(1R,3aR,9E,12R,12aR)-1-(2-hydroxypropan-2-yl)-3a,10-dimethyl-6-methylidene-3,4,5,7,8,11,12,12a-octahydro-2H-cyclopenta[11]annulene-1,12-diol
PubChem CID171119637
Molecular FormulaC20H34O3
Molecular Weight322.49 g/mol
Exact Mass322.25
IUPAC Name(1R,3aR,9E,12R,12aR)-1-(2-hydroxypropan-2-yl)-3a,10-dimethyl-6-methylidene-3,4,5,7,8,11,12,12a-octahydro-2H-cyclopenta[11]annulene-1,12-diol
SMILESC=C1CC/C=C(\C)C[C@@H](O)[C@H]2[C@](C)(CC1)CC[C@]2(O)C(C)(C)O
InChIInChI=1S/C20H34O3/c1-14-7-6-8-15(2)13-16(21)17-19(5,10-9-14)11-12-20(17,23)18(3,4)22/h8,16-17,21-23H,1,6-7,9-13H2,2-5H3/b15-8+/t16-,17+,19-,20-/m1/s1
InChIKeyDIVHJQBQFDNNGP-DMWGLHFQSA-N
XLogP3.73
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 ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,3aR,9E,12R,12aR)-1-(2-hydroxypropan-2-yl)-3a,10-dimethyl-6-methylidene-3,4,5,7,8,11,12,12a-octahydro-2H-cyclopenta[11]annulene-1,12-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3aR,9E,12R,12aR)-1-(2-hydroxypropan-2-yl)-3a,10-dimethyl-6-methylidene-3,4,5,7,8,11,12,12a-octahydro-2H-cyclopenta[11]annulene-1,12-diol?
The IUPAC name of (1R,3aR,9E,12R,12aR)-1-(2-hydroxypropan-2-yl)-3a,10-dimethyl-6-methylidene-3,4,5,7,8,11,12,12a-octahydro-2H-cyclopenta[11]annulene-1,12-diol (CID 171119637) is (1R,3aR,9E,12R,12aR)-1-(2-hydroxypropan-2-yl)-3a,10-dimethyl-6-methylidene-3,4,5,7,8,11,12,12a-octahydro-2H-cyclopenta[11]annulene-1,12-diol.
What is the SMILES notation for (1R,3aR,9E,12R,12aR)-1-(2-hydroxypropan-2-yl)-3a,10-dimethyl-6-methylidene-3,4,5,7,8,11,12,12a-octahydro-2H-cyclopenta[11]annulene-1,12-diol?
The canonical SMILES for (1R,3aR,9E,12R,12aR)-1-(2-hydroxypropan-2-yl)-3a,10-dimethyl-6-methylidene-3,4,5,7,8,11,12,12a-octahydro-2H-cyclopenta[11]annulene-1,12-diol is C=C1CC/C=C(\C)C[C@@H](O)[C@H]2[C@](C)(CC1)CC[C@]2(O)C(C)(C)O.
What is the InChIKey of (1R,3aR,9E,12R,12aR)-1-(2-hydroxypropan-2-yl)-3a,10-dimethyl-6-methylidene-3,4,5,7,8,11,12,12a-octahydro-2H-cyclopenta[11]annulene-1,12-diol?
The InChIKey is DIVHJQBQFDNNGP-DMWGLHFQSA-N. The full InChI is InChI=1S/C20H34O3/c1-14-7-6-8-15(2)13-16(21)17-19(5,10-9-14)11-12-20(17,23)18(3,4)22/h8,16-17,21-23H,1,6-7,9-13H2,2-5H3/b15-8+/t16-,17+,19-,20-/m1/s1.
What are the key properties of (1R,3aR,9E,12R,12aR)-1-(2-hydroxypropan-2-yl)-3a,10-dimethyl-6-methylidene-3,4,5,7,8,11,12,12a-octahydro-2H-cyclopenta[11]annulene-1,12-diol?
(1R,3aR,9E,12R,12aR)-1-(2-hydroxypropan-2-yl)-3a,10-dimethyl-6-methylidene-3,4,5,7,8,11,12,12a-octahydro-2H-cyclopenta[11]annulene-1,12-diol has a molecular weight of 322.49 g/mol, XLogP of 3.73, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,9E,12R,12aR)-1-(2-hydroxypropan-2-yl)-3a,10-dimethyl-6-methylidene-3,4,5,7,8,11,12,12a-octahydro-2H-cyclopenta[11]annulene-1,12-diol is sourced from PubChem (CID 171119637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).