(3S,3aS,12R,12aR)-3,8,12-trimethyl-5-propan-2-yl-1,2,3a,6,7,10,11,12a-octahydrocyclopenta[11]annulene-3,12-diol

C20H34O2 — CID 162855353

IUPAC(3S,3aS,12R,12aR)-3,8,12-trimethyl-5-propan-2-yl-1,2,3a,6,7,10,11,12a-octahydrocyclopenta[11]annulene-3,12-diol
SMILESCC1=CCC[C@@](C)(O)[C@@H]2CC[C@](C)(O)[C@H]2C=C(C(C)C)CC1
InChIInChI=1S/C20H34O2/c1-14(2)16-9-8-15(3)7-6-11-19(4,21)17-10-12-20(5,22)18(17)13-16/h7,13-14,17-18,21-22H,6,8-12H2,1-5H3/t17-,18+,19-,20+/m1/s1
InChIKeyKIEHDNJPINPWIM-WCIQWLHISA-N
MW306.49 g/mol
LogP4.62
Rot. Bonds1

About (3S,3aS,12R,12aR)-3,8,12-trimethyl-5-propan-2-yl-1,2,3a,6,7,10,11,12a-octahydrocyclopenta[11]annulene-3,12-diol

(3S,3aS,12R,12aR)-3,8,12-trimethyl-5-propan-2-yl-1,2,3a,6,7,10,11,12a-octahydrocyclopenta[11]annulene-3,12-diol (PubChem CID 162855353) has the molecular formula C20H34O2 and a molecular weight of 306.49 g/mol. Its IUPAC name is (3S,3aS,12R,12aR)-3,8,12-trimethyl-5-propan-2-yl-1,2,3a,6,7,10,11,12a-octahydrocyclopenta[11]annulene-3,12-diol.

Molecular Properties

Compound Name(3S,3aS,12R,12aR)-3,8,12-trimethyl-5-propan-2-yl-1,2,3a,6,7,10,11,12a-octahydrocyclopenta[11]annulene-3,12-diol
PubChem CID162855353
Molecular FormulaC20H34O2
Molecular Weight306.49 g/mol
Exact Mass306.26
IUPAC Name(3S,3aS,12R,12aR)-3,8,12-trimethyl-5-propan-2-yl-1,2,3a,6,7,10,11,12a-octahydrocyclopenta[11]annulene-3,12-diol
SMILESCC1=CCC[C@@](C)(O)[C@@H]2CC[C@](C)(O)[C@H]2C=C(C(C)C)CC1
InChIInChI=1S/C20H34O2/c1-14(2)16-9-8-15(3)7-6-11-19(4,21)17-10-12-20(5,22)18(17)13-16/h7,13-14,17-18,21-22H,6,8-12H2,1-5H3/t17-,18+,19-,20+/m1/s1
InChIKeyKIEHDNJPINPWIM-WCIQWLHISA-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 (3S,3aS,12R,12aR)-3,8,12-trimethyl-5-propan-2-yl-1,2,3a,6,7,10,11,12a-octahydrocyclopenta[11]annulene-3,12-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,12R,12aR)-3,8,12-trimethyl-5-propan-2-yl-1,2,3a,6,7,10,11,12a-octahydrocyclopenta[11]annulene-3,12-diol?
The IUPAC name of (3S,3aS,12R,12aR)-3,8,12-trimethyl-5-propan-2-yl-1,2,3a,6,7,10,11,12a-octahydrocyclopenta[11]annulene-3,12-diol (CID 162855353) is (3S,3aS,12R,12aR)-3,8,12-trimethyl-5-propan-2-yl-1,2,3a,6,7,10,11,12a-octahydrocyclopenta[11]annulene-3,12-diol.
What is the SMILES notation for (3S,3aS,12R,12aR)-3,8,12-trimethyl-5-propan-2-yl-1,2,3a,6,7,10,11,12a-octahydrocyclopenta[11]annulene-3,12-diol?
The canonical SMILES for (3S,3aS,12R,12aR)-3,8,12-trimethyl-5-propan-2-yl-1,2,3a,6,7,10,11,12a-octahydrocyclopenta[11]annulene-3,12-diol is CC1=CCC[C@@](C)(O)[C@@H]2CC[C@](C)(O)[C@H]2C=C(C(C)C)CC1.
What is the InChIKey of (3S,3aS,12R,12aR)-3,8,12-trimethyl-5-propan-2-yl-1,2,3a,6,7,10,11,12a-octahydrocyclopenta[11]annulene-3,12-diol?
The InChIKey is KIEHDNJPINPWIM-WCIQWLHISA-N. The full InChI is InChI=1S/C20H34O2/c1-14(2)16-9-8-15(3)7-6-11-19(4,21)17-10-12-20(5,22)18(17)13-16/h7,13-14,17-18,21-22H,6,8-12H2,1-5H3/t17-,18+,19-,20+/m1/s1.
What are the key properties of (3S,3aS,12R,12aR)-3,8,12-trimethyl-5-propan-2-yl-1,2,3a,6,7,10,11,12a-octahydrocyclopenta[11]annulene-3,12-diol?
(3S,3aS,12R,12aR)-3,8,12-trimethyl-5-propan-2-yl-1,2,3a,6,7,10,11,12a-octahydrocyclopenta[11]annulene-3,12-diol 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 (3S,3aS,12R,12aR)-3,8,12-trimethyl-5-propan-2-yl-1,2,3a,6,7,10,11,12a-octahydrocyclopenta[11]annulene-3,12-diol is sourced from PubChem (CID 162855353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).