(3R,3aS,9aS)-3,6,9,9-tetramethyl-2,3,4,5,8,9a-hexahydro-1H-cyclopenta[8]annulen-3a-ol

C15H26O — CID 162871417

IUPAC(3R,3aS,9aS)-3,6,9,9-tetramethyl-2,3,4,5,8,9a-hexahydro-1H-cyclopenta[8]annulen-3a-ol
SMILESCC1=CCC(C)(C)[C@@H]2CC[C@@H](C)[C@@]2(O)CC1
InChIInChI=1S/C15H26O/c1-11-7-9-14(3,4)13-6-5-12(2)15(13,16)10-8-11/h7,12-13,16H,5-6,8-10H2,1-4H3/t12-,13+,15+/m1/s1
InChIKeyYNNJFMVUKVSHRB-IPYPFGDCSA-N
MW222.37 g/mol
LogP3.92
Rot. Bonds

About (3R,3aS,9aS)-3,6,9,9-tetramethyl-2,3,4,5,8,9a-hexahydro-1H-cyclopenta[8]annulen-3a-ol

(3R,3aS,9aS)-3,6,9,9-tetramethyl-2,3,4,5,8,9a-hexahydro-1H-cyclopenta[8]annulen-3a-ol (PubChem CID 162871417) has the molecular formula C15H26O and a molecular weight of 222.37 g/mol. Its IUPAC name is (3R,3aS,9aS)-3,6,9,9-tetramethyl-2,3,4,5,8,9a-hexahydro-1H-cyclopenta[8]annulen-3a-ol.

Molecular Properties

Compound Name(3R,3aS,9aS)-3,6,9,9-tetramethyl-2,3,4,5,8,9a-hexahydro-1H-cyclopenta[8]annulen-3a-ol
PubChem CID162871417
Molecular FormulaC15H26O
Molecular Weight222.37 g/mol
Exact Mass222.20
IUPAC Name(3R,3aS,9aS)-3,6,9,9-tetramethyl-2,3,4,5,8,9a-hexahydro-1H-cyclopenta[8]annulen-3a-ol
SMILESCC1=CCC(C)(C)[C@@H]2CC[C@@H](C)[C@@]2(O)CC1
InChIInChI=1S/C15H26O/c1-11-7-9-14(3,4)13-6-5-12(2)15(13,16)10-8-11/h7,12-13,16H,5-6,8-10H2,1-4H3/t12-,13+,15+/m1/s1
InChIKeyYNNJFMVUKVSHRB-IPYPFGDCSA-N
XLogP3.92
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.37
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,3aS,9aS)-3,6,9,9-tetramethyl-2,3,4,5,8,9a-hexahydro-1H-cyclopenta[8]annulen-3a-ol?
The IUPAC name of (3R,3aS,9aS)-3,6,9,9-tetramethyl-2,3,4,5,8,9a-hexahydro-1H-cyclopenta[8]annulen-3a-ol (CID 162871417) is (3R,3aS,9aS)-3,6,9,9-tetramethyl-2,3,4,5,8,9a-hexahydro-1H-cyclopenta[8]annulen-3a-ol.
What is the SMILES notation for (3R,3aS,9aS)-3,6,9,9-tetramethyl-2,3,4,5,8,9a-hexahydro-1H-cyclopenta[8]annulen-3a-ol?
The canonical SMILES for (3R,3aS,9aS)-3,6,9,9-tetramethyl-2,3,4,5,8,9a-hexahydro-1H-cyclopenta[8]annulen-3a-ol is CC1=CCC(C)(C)[C@@H]2CC[C@@H](C)[C@@]2(O)CC1.
What is the InChIKey of (3R,3aS,9aS)-3,6,9,9-tetramethyl-2,3,4,5,8,9a-hexahydro-1H-cyclopenta[8]annulen-3a-ol?
The InChIKey is YNNJFMVUKVSHRB-IPYPFGDCSA-N. The full InChI is InChI=1S/C15H26O/c1-11-7-9-14(3,4)13-6-5-12(2)15(13,16)10-8-11/h7,12-13,16H,5-6,8-10H2,1-4H3/t12-,13+,15+/m1/s1.
What are the key properties of (3R,3aS,9aS)-3,6,9,9-tetramethyl-2,3,4,5,8,9a-hexahydro-1H-cyclopenta[8]annulen-3a-ol?
(3R,3aS,9aS)-3,6,9,9-tetramethyl-2,3,4,5,8,9a-hexahydro-1H-cyclopenta[8]annulen-3a-ol has a molecular weight of 222.37 g/mol, XLogP of 3.92, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,9aS)-3,6,9,9-tetramethyl-2,3,4,5,8,9a-hexahydro-1H-cyclopenta[8]annulen-3a-ol is sourced from PubChem (CID 162871417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).