(3R,3aR,8aS)-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-2,3a,7,8-tetrahydro-1H-azulen-4-one

C15H24O2 — CID 11447717

IUPAC(3R,3aR,8aS)-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-2,3a,7,8-tetrahydro-1H-azulen-4-one
SMILESCC1=CC(=O)[C@@H]2[C@@](C)(CC1)CC[C@@]2(O)C(C)C
InChIInChI=1S/C15H24O2/c1-10(2)15(17)8-7-14(4)6-5-11(3)9-12(16)13(14)15/h9-10,13,17H,5-8H2,1-4H3/t13-,14+,15-/m1/s1
InChIKeyQUTYSAHKWGWCNV-QLFBSQMISA-N
MW236.35 g/mol
LogP3.10
Rot. Bonds1

About (3R,3aR,8aS)-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-2,3a,7,8-tetrahydro-1H-azulen-4-one

(3R,3aR,8aS)-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-2,3a,7,8-tetrahydro-1H-azulen-4-one (PubChem CID 11447717) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is (3R,3aR,8aS)-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-2,3a,7,8-tetrahydro-1H-azulen-4-one.

Molecular Properties

Compound Name(3R,3aR,8aS)-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-2,3a,7,8-tetrahydro-1H-azulen-4-one
PubChem CID11447717
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name(3R,3aR,8aS)-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-2,3a,7,8-tetrahydro-1H-azulen-4-one
SMILESCC1=CC(=O)[C@@H]2[C@@](C)(CC1)CC[C@@]2(O)C(C)C
InChIInChI=1S/C15H24O2/c1-10(2)15(17)8-7-14(4)6-5-11(3)9-12(16)13(14)15/h9-10,13,17H,5-8H2,1-4H3/t13-,14+,15-/m1/s1
InChIKeyQUTYSAHKWGWCNV-QLFBSQMISA-N
XLogP3.10
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R,3aR,8aS)-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-2,3a,7,8-tetrahydro-1H-azulen-4-one?
The IUPAC name of (3R,3aR,8aS)-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-2,3a,7,8-tetrahydro-1H-azulen-4-one (CID 11447717) is (3R,3aR,8aS)-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-2,3a,7,8-tetrahydro-1H-azulen-4-one.
What is the SMILES notation for (3R,3aR,8aS)-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-2,3a,7,8-tetrahydro-1H-azulen-4-one?
The canonical SMILES for (3R,3aR,8aS)-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-2,3a,7,8-tetrahydro-1H-azulen-4-one is CC1=CC(=O)[C@@H]2[C@@](C)(CC1)CC[C@@]2(O)C(C)C.
What is the InChIKey of (3R,3aR,8aS)-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-2,3a,7,8-tetrahydro-1H-azulen-4-one?
The InChIKey is QUTYSAHKWGWCNV-QLFBSQMISA-N. The full InChI is InChI=1S/C15H24O2/c1-10(2)15(17)8-7-14(4)6-5-11(3)9-12(16)13(14)15/h9-10,13,17H,5-8H2,1-4H3/t13-,14+,15-/m1/s1.
What are the key properties of (3R,3aR,8aS)-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-2,3a,7,8-tetrahydro-1H-azulen-4-one?
(3R,3aR,8aS)-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-2,3a,7,8-tetrahydro-1H-azulen-4-one has a molecular weight of 236.35 g/mol, XLogP of 3.10, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,8aS)-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-2,3a,7,8-tetrahydro-1H-azulen-4-one is sourced from PubChem (CID 11447717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).