(1R,6S,9aR)-1,4,8,8-tetramethyl-1,2,3,5,6,7,9,9a-octahydrocyclopenta[8]annulen-6-ol

C15H26O — CID 163191560

IUPAC(1R,6S,9aR)-1,4,8,8-tetramethyl-1,2,3,5,6,7,9,9a-octahydrocyclopenta[8]annulen-6-ol
SMILESCC1=C2CC[C@@H](C)[C@H]2CC(C)(C)C[C@H](O)C1
InChIInChI=1S/C15H26O/c1-10-5-6-13-11(2)7-12(16)8-15(3,4)9-14(10)13/h10,12,14,16H,5-9H2,1-4H3/t10-,12-,14-/m1/s1
InChIKeyPXKJCWZAMAFFIW-MPKXVKKWSA-N
MW222.37 g/mol
LogP3.92
Rot. Bonds

About (1R,6S,9aR)-1,4,8,8-tetramethyl-1,2,3,5,6,7,9,9a-octahydrocyclopenta[8]annulen-6-ol

(1R,6S,9aR)-1,4,8,8-tetramethyl-1,2,3,5,6,7,9,9a-octahydrocyclopenta[8]annulen-6-ol (PubChem CID 163191560) has the molecular formula C15H26O and a molecular weight of 222.37 g/mol. Its IUPAC name is (1R,6S,9aR)-1,4,8,8-tetramethyl-1,2,3,5,6,7,9,9a-octahydrocyclopenta[8]annulen-6-ol.

Molecular Properties

Compound Name(1R,6S,9aR)-1,4,8,8-tetramethyl-1,2,3,5,6,7,9,9a-octahydrocyclopenta[8]annulen-6-ol
PubChem CID163191560
Molecular FormulaC15H26O
Molecular Weight222.37 g/mol
Exact Mass222.20
IUPAC Name(1R,6S,9aR)-1,4,8,8-tetramethyl-1,2,3,5,6,7,9,9a-octahydrocyclopenta[8]annulen-6-ol
SMILESCC1=C2CC[C@@H](C)[C@H]2CC(C)(C)C[C@H](O)C1
InChIInChI=1S/C15H26O/c1-10-5-6-13-11(2)7-12(16)8-15(3,4)9-14(10)13/h10,12,14,16H,5-9H2,1-4H3/t10-,12-,14-/m1/s1
InChIKeyPXKJCWZAMAFFIW-MPKXVKKWSA-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 (1R,6S,9aR)-1,4,8,8-tetramethyl-1,2,3,5,6,7,9,9a-octahydrocyclopenta[8]annulen-6-ol?
The IUPAC name of (1R,6S,9aR)-1,4,8,8-tetramethyl-1,2,3,5,6,7,9,9a-octahydrocyclopenta[8]annulen-6-ol (CID 163191560) is (1R,6S,9aR)-1,4,8,8-tetramethyl-1,2,3,5,6,7,9,9a-octahydrocyclopenta[8]annulen-6-ol.
What is the SMILES notation for (1R,6S,9aR)-1,4,8,8-tetramethyl-1,2,3,5,6,7,9,9a-octahydrocyclopenta[8]annulen-6-ol?
The canonical SMILES for (1R,6S,9aR)-1,4,8,8-tetramethyl-1,2,3,5,6,7,9,9a-octahydrocyclopenta[8]annulen-6-ol is CC1=C2CC[C@@H](C)[C@H]2CC(C)(C)C[C@H](O)C1.
What is the InChIKey of (1R,6S,9aR)-1,4,8,8-tetramethyl-1,2,3,5,6,7,9,9a-octahydrocyclopenta[8]annulen-6-ol?
The InChIKey is PXKJCWZAMAFFIW-MPKXVKKWSA-N. The full InChI is InChI=1S/C15H26O/c1-10-5-6-13-11(2)7-12(16)8-15(3,4)9-14(10)13/h10,12,14,16H,5-9H2,1-4H3/t10-,12-,14-/m1/s1.
What are the key properties of (1R,6S,9aR)-1,4,8,8-tetramethyl-1,2,3,5,6,7,9,9a-octahydrocyclopenta[8]annulen-6-ol?
(1R,6S,9aR)-1,4,8,8-tetramethyl-1,2,3,5,6,7,9,9a-octahydrocyclopenta[8]annulen-6-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 (1R,6S,9aR)-1,4,8,8-tetramethyl-1,2,3,5,6,7,9,9a-octahydrocyclopenta[8]annulen-6-ol is sourced from PubChem (CID 163191560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).