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

C10H16O2 — CID 10419570

IUPAC(3aS,6aS)-6a-hydroxy-6,6-dimethyl-3,3a,4,5-tetrahydro-2H-pentalen-1-one
SMILESCC1(C)CC[C@H]2CCC(=O)[C@]21O
InChIInChI=1S/C10H16O2/c1-9(2)6-5-7-3-4-8(11)10(7,9)12/h7,12H,3-6H2,1-2H3/t7-,10-/m1/s1
InChIKeyQFRRZOHXZWLFOU-GMSGAONNSA-N
MW168.24 g/mol
LogP1.52
Rot. Bonds

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

(3aS,6aS)-6a-hydroxy-6,6-dimethyl-3,3a,4,5-tetrahydro-2H-pentalen-1-one (PubChem CID 10419570) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is (3aS,6aS)-6a-hydroxy-6,6-dimethyl-3,3a,4,5-tetrahydro-2H-pentalen-1-one.

Molecular Properties

Compound Name(3aS,6aS)-6a-hydroxy-6,6-dimethyl-3,3a,4,5-tetrahydro-2H-pentalen-1-one
PubChem CID10419570
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name(3aS,6aS)-6a-hydroxy-6,6-dimethyl-3,3a,4,5-tetrahydro-2H-pentalen-1-one
SMILESCC1(C)CC[C@H]2CCC(=O)[C@]21O
InChIInChI=1S/C10H16O2/c1-9(2)6-5-7-3-4-8(11)10(7,9)12/h7,12H,3-6H2,1-2H3/t7-,10-/m1/s1
InChIKeyQFRRZOHXZWLFOU-GMSGAONNSA-N
XLogP1.52
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-6a-hydroxy-6,6-dimethyl-3,3a,4,5-tetrahydro-2H-pentalen-1-one?
The IUPAC name of (3aS,6aS)-6a-hydroxy-6,6-dimethyl-3,3a,4,5-tetrahydro-2H-pentalen-1-one (CID 10419570) is (3aS,6aS)-6a-hydroxy-6,6-dimethyl-3,3a,4,5-tetrahydro-2H-pentalen-1-one.
What is the SMILES notation for (3aS,6aS)-6a-hydroxy-6,6-dimethyl-3,3a,4,5-tetrahydro-2H-pentalen-1-one?
The canonical SMILES for (3aS,6aS)-6a-hydroxy-6,6-dimethyl-3,3a,4,5-tetrahydro-2H-pentalen-1-one is CC1(C)CC[C@H]2CCC(=O)[C@]21O.
What is the InChIKey of (3aS,6aS)-6a-hydroxy-6,6-dimethyl-3,3a,4,5-tetrahydro-2H-pentalen-1-one?
The InChIKey is QFRRZOHXZWLFOU-GMSGAONNSA-N. The full InChI is InChI=1S/C10H16O2/c1-9(2)6-5-7-3-4-8(11)10(7,9)12/h7,12H,3-6H2,1-2H3/t7-,10-/m1/s1.
What are the key properties of (3aS,6aS)-6a-hydroxy-6,6-dimethyl-3,3a,4,5-tetrahydro-2H-pentalen-1-one?
(3aS,6aS)-6a-hydroxy-6,6-dimethyl-3,3a,4,5-tetrahydro-2H-pentalen-1-one has a molecular weight of 168.24 g/mol, XLogP of 1.52, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-6a-hydroxy-6,6-dimethyl-3,3a,4,5-tetrahydro-2H-pentalen-1-one is sourced from PubChem (CID 10419570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).