(2S,3aR,6aS)-2-hydroxy-4,4,6a-trimethyl-3,3a,5,6-tetrahydro-2H-pentalen-1-one

C11H18O2 — CID 155930140

IUPAC(2S,3aR,6aS)-2-hydroxy-4,4,6a-trimethyl-3,3a,5,6-tetrahydro-2H-pentalen-1-one
SMILESCC1(C)CC[C@]2(C)C(=O)[C@@H](O)C[C@H]12
InChIInChI=1S/C11H18O2/c1-10(2)4-5-11(3)8(10)6-7(12)9(11)13/h7-8,12H,4-6H2,1-3H3/t7-,8+,11-/m0/s1
InChIKeyFZBRZQSOCDMCSA-RNSXUZJQSA-N
MW182.26 g/mol
LogP1.76
Rot. Bonds

About (2S,3aR,6aS)-2-hydroxy-4,4,6a-trimethyl-3,3a,5,6-tetrahydro-2H-pentalen-1-one

(2S,3aR,6aS)-2-hydroxy-4,4,6a-trimethyl-3,3a,5,6-tetrahydro-2H-pentalen-1-one (PubChem CID 155930140) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is (2S,3aR,6aS)-2-hydroxy-4,4,6a-trimethyl-3,3a,5,6-tetrahydro-2H-pentalen-1-one.

Molecular Properties

Compound Name(2S,3aR,6aS)-2-hydroxy-4,4,6a-trimethyl-3,3a,5,6-tetrahydro-2H-pentalen-1-one
PubChem CID155930140
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name(2S,3aR,6aS)-2-hydroxy-4,4,6a-trimethyl-3,3a,5,6-tetrahydro-2H-pentalen-1-one
SMILESCC1(C)CC[C@]2(C)C(=O)[C@@H](O)C[C@H]12
InChIInChI=1S/C11H18O2/c1-10(2)4-5-11(3)8(10)6-7(12)9(11)13/h7-8,12H,4-6H2,1-3H3/t7-,8+,11-/m0/s1
InChIKeyFZBRZQSOCDMCSA-RNSXUZJQSA-N
XLogP1.76
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,3aR,6aS)-2-hydroxy-4,4,6a-trimethyl-3,3a,5,6-tetrahydro-2H-pentalen-1-one?
The IUPAC name of (2S,3aR,6aS)-2-hydroxy-4,4,6a-trimethyl-3,3a,5,6-tetrahydro-2H-pentalen-1-one (CID 155930140) is (2S,3aR,6aS)-2-hydroxy-4,4,6a-trimethyl-3,3a,5,6-tetrahydro-2H-pentalen-1-one.
What is the SMILES notation for (2S,3aR,6aS)-2-hydroxy-4,4,6a-trimethyl-3,3a,5,6-tetrahydro-2H-pentalen-1-one?
The canonical SMILES for (2S,3aR,6aS)-2-hydroxy-4,4,6a-trimethyl-3,3a,5,6-tetrahydro-2H-pentalen-1-one is CC1(C)CC[C@]2(C)C(=O)[C@@H](O)C[C@H]12.
What is the InChIKey of (2S,3aR,6aS)-2-hydroxy-4,4,6a-trimethyl-3,3a,5,6-tetrahydro-2H-pentalen-1-one?
The InChIKey is FZBRZQSOCDMCSA-RNSXUZJQSA-N. The full InChI is InChI=1S/C11H18O2/c1-10(2)4-5-11(3)8(10)6-7(12)9(11)13/h7-8,12H,4-6H2,1-3H3/t7-,8+,11-/m0/s1.
What are the key properties of (2S,3aR,6aS)-2-hydroxy-4,4,6a-trimethyl-3,3a,5,6-tetrahydro-2H-pentalen-1-one?
(2S,3aR,6aS)-2-hydroxy-4,4,6a-trimethyl-3,3a,5,6-tetrahydro-2H-pentalen-1-one has a molecular weight of 182.26 g/mol, XLogP of 1.76, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aR,6aS)-2-hydroxy-4,4,6a-trimethyl-3,3a,5,6-tetrahydro-2H-pentalen-1-one is sourced from PubChem (CID 155930140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).