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

C19H28O2 — CID 163115308

IUPAC(3R,3aR,5aS,9aR)-3-hydroxy-5a,9-dimethyl-3-propan-2-yl-2,3a,4,9a,10,10a-hexahydro-1H-benzo[f]azulen-5-one
SMILESCC1=CC=C[C@]2(C)C(=O)C[C@@H]3C(CC[C@@]3(O)C(C)C)C[C@H]12
InChIInChI=1S/C19H28O2/c1-12(2)19(21)9-7-14-10-15-13(3)6-5-8-18(15,4)17(20)11-16(14)19/h5-6,8,12,14-16,21H,7,9-11H2,1-4H3/t14?,15-,16-,18+,19-/m1/s1
InChIKeyXIVLCGJANDHHKN-DUNBRPMDSA-N
MW288.43 g/mol
LogP3.90
Rot. Bonds1

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

(3R,3aR,5aS,9aR)-3-hydroxy-5a,9-dimethyl-3-propan-2-yl-2,3a,4,9a,10,10a-hexahydro-1H-benzo[f]azulen-5-one (PubChem CID 163115308) has the molecular formula C19H28O2 and a molecular weight of 288.43 g/mol. Its IUPAC name is (3R,3aR,5aS,9aR)-3-hydroxy-5a,9-dimethyl-3-propan-2-yl-2,3a,4,9a,10,10a-hexahydro-1H-benzo[f]azulen-5-one.

Molecular Properties

Compound Name(3R,3aR,5aS,9aR)-3-hydroxy-5a,9-dimethyl-3-propan-2-yl-2,3a,4,9a,10,10a-hexahydro-1H-benzo[f]azulen-5-one
PubChem CID163115308
Molecular FormulaC19H28O2
Molecular Weight288.43 g/mol
Exact Mass288.21
IUPAC Name(3R,3aR,5aS,9aR)-3-hydroxy-5a,9-dimethyl-3-propan-2-yl-2,3a,4,9a,10,10a-hexahydro-1H-benzo[f]azulen-5-one
SMILESCC1=CC=C[C@]2(C)C(=O)C[C@@H]3C(CC[C@@]3(O)C(C)C)C[C@H]12
InChIInChI=1S/C19H28O2/c1-12(2)19(21)9-7-14-10-15-13(3)6-5-8-18(15,4)17(20)11-16(14)19/h5-6,8,12,14-16,21H,7,9-11H2,1-4H3/t14?,15-,16-,18+,19-/m1/s1
InChIKeyXIVLCGJANDHHKN-DUNBRPMDSA-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 (3R,3aR,5aS,9aR)-3-hydroxy-5a,9-dimethyl-3-propan-2-yl-2,3a,4,9a,10,10a-hexahydro-1H-benzo[f]azulen-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3aR,5aS,9aR)-3-hydroxy-5a,9-dimethyl-3-propan-2-yl-2,3a,4,9a,10,10a-hexahydro-1H-benzo[f]azulen-5-one?
The IUPAC name of (3R,3aR,5aS,9aR)-3-hydroxy-5a,9-dimethyl-3-propan-2-yl-2,3a,4,9a,10,10a-hexahydro-1H-benzo[f]azulen-5-one (CID 163115308) is (3R,3aR,5aS,9aR)-3-hydroxy-5a,9-dimethyl-3-propan-2-yl-2,3a,4,9a,10,10a-hexahydro-1H-benzo[f]azulen-5-one.
What is the SMILES notation for (3R,3aR,5aS,9aR)-3-hydroxy-5a,9-dimethyl-3-propan-2-yl-2,3a,4,9a,10,10a-hexahydro-1H-benzo[f]azulen-5-one?
The canonical SMILES for (3R,3aR,5aS,9aR)-3-hydroxy-5a,9-dimethyl-3-propan-2-yl-2,3a,4,9a,10,10a-hexahydro-1H-benzo[f]azulen-5-one is CC1=CC=C[C@]2(C)C(=O)C[C@@H]3C(CC[C@@]3(O)C(C)C)C[C@H]12.
What is the InChIKey of (3R,3aR,5aS,9aR)-3-hydroxy-5a,9-dimethyl-3-propan-2-yl-2,3a,4,9a,10,10a-hexahydro-1H-benzo[f]azulen-5-one?
The InChIKey is XIVLCGJANDHHKN-DUNBRPMDSA-N. The full InChI is InChI=1S/C19H28O2/c1-12(2)19(21)9-7-14-10-15-13(3)6-5-8-18(15,4)17(20)11-16(14)19/h5-6,8,12,14-16,21H,7,9-11H2,1-4H3/t14?,15-,16-,18+,19-/m1/s1.
What are the key properties of (3R,3aR,5aS,9aR)-3-hydroxy-5a,9-dimethyl-3-propan-2-yl-2,3a,4,9a,10,10a-hexahydro-1H-benzo[f]azulen-5-one?
(3R,3aR,5aS,9aR)-3-hydroxy-5a,9-dimethyl-3-propan-2-yl-2,3a,4,9a,10,10a-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 (3R,3aR,5aS,9aR)-3-hydroxy-5a,9-dimethyl-3-propan-2-yl-2,3a,4,9a,10,10a-hexahydro-1H-benzo[f]azulen-5-one is sourced from PubChem (CID 163115308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).