(3S,3aR,8aR)-3-hydroxy-3,8-dimethyl-5-propan-2-ylidene-2,3a,4,8a-tetrahydro-1H-azulen-6-one

C15H22O2 — CID 124871844

IUPAC(3S,3aR,8aR)-3-hydroxy-3,8-dimethyl-5-propan-2-ylidene-2,3a,4,8a-tetrahydro-1H-azulen-6-one
SMILESCC1=CC(=O)C(=C(C)C)C[C@@H]2[C@H]1CC[C@]2(C)O
InChIInChI=1S/C15H22O2/c1-9(2)12-8-13-11(5-6-15(13,4)17)10(3)7-14(12)16/h7,11,13,17H,5-6,8H2,1-4H3/t11-,13+,15-/m0/s1
InChIKeyRHBOHEXDGUVIIY-LNSITVRQSA-N
MW234.34 g/mol
LogP3.02
Rot. Bonds

About (3S,3aR,8aR)-3-hydroxy-3,8-dimethyl-5-propan-2-ylidene-2,3a,4,8a-tetrahydro-1H-azulen-6-one

(3S,3aR,8aR)-3-hydroxy-3,8-dimethyl-5-propan-2-ylidene-2,3a,4,8a-tetrahydro-1H-azulen-6-one (PubChem CID 124871844) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (3S,3aR,8aR)-3-hydroxy-3,8-dimethyl-5-propan-2-ylidene-2,3a,4,8a-tetrahydro-1H-azulen-6-one.

Molecular Properties

Compound Name(3S,3aR,8aR)-3-hydroxy-3,8-dimethyl-5-propan-2-ylidene-2,3a,4,8a-tetrahydro-1H-azulen-6-one
PubChem CID124871844
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name(3S,3aR,8aR)-3-hydroxy-3,8-dimethyl-5-propan-2-ylidene-2,3a,4,8a-tetrahydro-1H-azulen-6-one
SMILESCC1=CC(=O)C(=C(C)C)C[C@@H]2[C@H]1CC[C@]2(C)O
InChIInChI=1S/C15H22O2/c1-9(2)12-8-13-11(5-6-15(13,4)17)10(3)7-14(12)16/h7,11,13,17H,5-6,8H2,1-4H3/t11-,13+,15-/m0/s1
InChIKeyRHBOHEXDGUVIIY-LNSITVRQSA-N
XLogP3.02
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,3aR,8aR)-3-hydroxy-3,8-dimethyl-5-propan-2-ylidene-2,3a,4,8a-tetrahydro-1H-azulen-6-one?
The IUPAC name of (3S,3aR,8aR)-3-hydroxy-3,8-dimethyl-5-propan-2-ylidene-2,3a,4,8a-tetrahydro-1H-azulen-6-one (CID 124871844) is (3S,3aR,8aR)-3-hydroxy-3,8-dimethyl-5-propan-2-ylidene-2,3a,4,8a-tetrahydro-1H-azulen-6-one.
What is the SMILES notation for (3S,3aR,8aR)-3-hydroxy-3,8-dimethyl-5-propan-2-ylidene-2,3a,4,8a-tetrahydro-1H-azulen-6-one?
The canonical SMILES for (3S,3aR,8aR)-3-hydroxy-3,8-dimethyl-5-propan-2-ylidene-2,3a,4,8a-tetrahydro-1H-azulen-6-one is CC1=CC(=O)C(=C(C)C)C[C@@H]2[C@H]1CC[C@]2(C)O.
What is the InChIKey of (3S,3aR,8aR)-3-hydroxy-3,8-dimethyl-5-propan-2-ylidene-2,3a,4,8a-tetrahydro-1H-azulen-6-one?
The InChIKey is RHBOHEXDGUVIIY-LNSITVRQSA-N. The full InChI is InChI=1S/C15H22O2/c1-9(2)12-8-13-11(5-6-15(13,4)17)10(3)7-14(12)16/h7,11,13,17H,5-6,8H2,1-4H3/t11-,13+,15-/m0/s1.
What are the key properties of (3S,3aR,8aR)-3-hydroxy-3,8-dimethyl-5-propan-2-ylidene-2,3a,4,8a-tetrahydro-1H-azulen-6-one?
(3S,3aR,8aR)-3-hydroxy-3,8-dimethyl-5-propan-2-ylidene-2,3a,4,8a-tetrahydro-1H-azulen-6-one has a molecular weight of 234.34 g/mol, XLogP of 3.02, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,8aR)-3-hydroxy-3,8-dimethyl-5-propan-2-ylidene-2,3a,4,8a-tetrahydro-1H-azulen-6-one is sourced from PubChem (CID 124871844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).