(3S,9aR,10aS)-3-hydroxy-9,10a-dimethyl-3-propan-2-yl-2,3a,4,5a,9a,10-hexahydro-1H-benzo[f]azulen-5-one

C19H28O2 — CID 163190571

IUPAC(3S,9aR,10aS)-3-hydroxy-9,10a-dimethyl-3-propan-2-yl-2,3a,4,5a,9a,10-hexahydro-1H-benzo[f]azulen-5-one
SMILESCC1=CC=CC2C(=O)CC3[C@@](C)(CC[C@]3(O)C(C)C)C[C@@H]12
InChIInChI=1S/C19H28O2/c1-12(2)19(21)9-8-18(4)11-15-13(3)6-5-7-14(15)16(20)10-17(18)19/h5-7,12,14-15,17,21H,8-11H2,1-4H3/t14?,15-,17?,18-,19-/m0/s1
InChIKeyTWWOWNXFXYCPLI-DBYUVAKTSA-N
MW288.43 g/mol
LogP3.90
Rot. Bonds1

About (3S,9aR,10aS)-3-hydroxy-9,10a-dimethyl-3-propan-2-yl-2,3a,4,5a,9a,10-hexahydro-1H-benzo[f]azulen-5-one

(3S,9aR,10aS)-3-hydroxy-9,10a-dimethyl-3-propan-2-yl-2,3a,4,5a,9a,10-hexahydro-1H-benzo[f]azulen-5-one (PubChem CID 163190571) has the molecular formula C19H28O2 and a molecular weight of 288.43 g/mol. Its IUPAC name is (3S,9aR,10aS)-3-hydroxy-9,10a-dimethyl-3-propan-2-yl-2,3a,4,5a,9a,10-hexahydro-1H-benzo[f]azulen-5-one.

Molecular Properties

Compound Name(3S,9aR,10aS)-3-hydroxy-9,10a-dimethyl-3-propan-2-yl-2,3a,4,5a,9a,10-hexahydro-1H-benzo[f]azulen-5-one
PubChem CID163190571
Molecular FormulaC19H28O2
Molecular Weight288.43 g/mol
Exact Mass288.21
IUPAC Name(3S,9aR,10aS)-3-hydroxy-9,10a-dimethyl-3-propan-2-yl-2,3a,4,5a,9a,10-hexahydro-1H-benzo[f]azulen-5-one
SMILESCC1=CC=CC2C(=O)CC3[C@@](C)(CC[C@]3(O)C(C)C)C[C@@H]12
InChIInChI=1S/C19H28O2/c1-12(2)19(21)9-8-18(4)11-15-13(3)6-5-7-14(15)16(20)10-17(18)19/h5-7,12,14-15,17,21H,8-11H2,1-4H3/t14?,15-,17?,18-,19-/m0/s1
InChIKeyTWWOWNXFXYCPLI-DBYUVAKTSA-N
XLogP3.90
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.43
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3S,9aR,10aS)-3-hydroxy-9,10a-dimethyl-3-propan-2-yl-2,3a,4,5a,9a,10-hexahydro-1H-benzo[f]azulen-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,9aR,10aS)-3-hydroxy-9,10a-dimethyl-3-propan-2-yl-2,3a,4,5a,9a,10-hexahydro-1H-benzo[f]azulen-5-one?
The IUPAC name of (3S,9aR,10aS)-3-hydroxy-9,10a-dimethyl-3-propan-2-yl-2,3a,4,5a,9a,10-hexahydro-1H-benzo[f]azulen-5-one (CID 163190571) is (3S,9aR,10aS)-3-hydroxy-9,10a-dimethyl-3-propan-2-yl-2,3a,4,5a,9a,10-hexahydro-1H-benzo[f]azulen-5-one.
What is the SMILES notation for (3S,9aR,10aS)-3-hydroxy-9,10a-dimethyl-3-propan-2-yl-2,3a,4,5a,9a,10-hexahydro-1H-benzo[f]azulen-5-one?
The canonical SMILES for (3S,9aR,10aS)-3-hydroxy-9,10a-dimethyl-3-propan-2-yl-2,3a,4,5a,9a,10-hexahydro-1H-benzo[f]azulen-5-one is CC1=CC=CC2C(=O)CC3[C@@](C)(CC[C@]3(O)C(C)C)C[C@@H]12.
What is the InChIKey of (3S,9aR,10aS)-3-hydroxy-9,10a-dimethyl-3-propan-2-yl-2,3a,4,5a,9a,10-hexahydro-1H-benzo[f]azulen-5-one?
The InChIKey is TWWOWNXFXYCPLI-DBYUVAKTSA-N. The full InChI is InChI=1S/C19H28O2/c1-12(2)19(21)9-8-18(4)11-15-13(3)6-5-7-14(15)16(20)10-17(18)19/h5-7,12,14-15,17,21H,8-11H2,1-4H3/t14?,15-,17?,18-,19-/m0/s1.
What are the key properties of (3S,9aR,10aS)-3-hydroxy-9,10a-dimethyl-3-propan-2-yl-2,3a,4,5a,9a,10-hexahydro-1H-benzo[f]azulen-5-one?
(3S,9aR,10aS)-3-hydroxy-9,10a-dimethyl-3-propan-2-yl-2,3a,4,5a,9a,10-hexahydro-1H-benzo[f]azulen-5-one has a molecular weight of 288.43 g/mol, XLogP of 3.90, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,9aR,10aS)-3-hydroxy-9,10a-dimethyl-3-propan-2-yl-2,3a,4,5a,9a,10-hexahydro-1H-benzo[f]azulen-5-one is sourced from PubChem (CID 163190571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).