(3aS,4R,8aS)-3a,4-dihydroxy-8a-methyl-7-(4-methylphenyl)-3,4,5,8-tetrahydro-2H-azulen-1-one

C18H22O3 — CID 100934718

IUPAC(3aS,4R,8aS)-3a,4-dihydroxy-8a-methyl-7-(4-methylphenyl)-3,4,5,8-tetrahydro-2H-azulen-1-one
SMILESCc1ccc(C2=CC[C@@H](O)[C@]3(O)CCC(=O)[C@@]3(C)C2)cc1
InChIInChI=1S/C18H22O3/c1-12-3-5-13(6-4-12)14-7-8-16(20)18(21)10-9-15(19)17(18,2)11-14/h3-7,16,20-21H,8-11H2,1-2H3/t16-,17-,18-/m1/s1
InChIKeyIOJVEDBPFLNPLY-KZNAEPCWSA-N
MW286.37 g/mol
LogP2.63
Rot. Bonds1

About (3aS,4R,8aS)-3a,4-dihydroxy-8a-methyl-7-(4-methylphenyl)-3,4,5,8-tetrahydro-2H-azulen-1-one

(3aS,4R,8aS)-3a,4-dihydroxy-8a-methyl-7-(4-methylphenyl)-3,4,5,8-tetrahydro-2H-azulen-1-one (PubChem CID 100934718) has the molecular formula C18H22O3 and a molecular weight of 286.37 g/mol. Its IUPAC name is (3aS,4R,8aS)-3a,4-dihydroxy-8a-methyl-7-(4-methylphenyl)-3,4,5,8-tetrahydro-2H-azulen-1-one.

Molecular Properties

Compound Name(3aS,4R,8aS)-3a,4-dihydroxy-8a-methyl-7-(4-methylphenyl)-3,4,5,8-tetrahydro-2H-azulen-1-one
PubChem CID100934718
Molecular FormulaC18H22O3
Molecular Weight286.37 g/mol
Exact Mass286.16
IUPAC Name(3aS,4R,8aS)-3a,4-dihydroxy-8a-methyl-7-(4-methylphenyl)-3,4,5,8-tetrahydro-2H-azulen-1-one
SMILESCc1ccc(C2=CC[C@@H](O)[C@]3(O)CCC(=O)[C@@]3(C)C2)cc1
InChIInChI=1S/C18H22O3/c1-12-3-5-13(6-4-12)14-7-8-16(20)18(21)10-9-15(19)17(18,2)11-14/h3-7,16,20-21H,8-11H2,1-2H3/t16-,17-,18-/m1/s1
InChIKeyIOJVEDBPFLNPLY-KZNAEPCWSA-N
XLogP2.63
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,8aS)-3a,4-dihydroxy-8a-methyl-7-(4-methylphenyl)-3,4,5,8-tetrahydro-2H-azulen-1-one?
The IUPAC name of (3aS,4R,8aS)-3a,4-dihydroxy-8a-methyl-7-(4-methylphenyl)-3,4,5,8-tetrahydro-2H-azulen-1-one (CID 100934718) is (3aS,4R,8aS)-3a,4-dihydroxy-8a-methyl-7-(4-methylphenyl)-3,4,5,8-tetrahydro-2H-azulen-1-one.
What is the SMILES notation for (3aS,4R,8aS)-3a,4-dihydroxy-8a-methyl-7-(4-methylphenyl)-3,4,5,8-tetrahydro-2H-azulen-1-one?
The canonical SMILES for (3aS,4R,8aS)-3a,4-dihydroxy-8a-methyl-7-(4-methylphenyl)-3,4,5,8-tetrahydro-2H-azulen-1-one is Cc1ccc(C2=CC[C@@H](O)[C@]3(O)CCC(=O)[C@@]3(C)C2)cc1.
What is the InChIKey of (3aS,4R,8aS)-3a,4-dihydroxy-8a-methyl-7-(4-methylphenyl)-3,4,5,8-tetrahydro-2H-azulen-1-one?
The InChIKey is IOJVEDBPFLNPLY-KZNAEPCWSA-N. The full InChI is InChI=1S/C18H22O3/c1-12-3-5-13(6-4-12)14-7-8-16(20)18(21)10-9-15(19)17(18,2)11-14/h3-7,16,20-21H,8-11H2,1-2H3/t16-,17-,18-/m1/s1.
What are the key properties of (3aS,4R,8aS)-3a,4-dihydroxy-8a-methyl-7-(4-methylphenyl)-3,4,5,8-tetrahydro-2H-azulen-1-one?
(3aS,4R,8aS)-3a,4-dihydroxy-8a-methyl-7-(4-methylphenyl)-3,4,5,8-tetrahydro-2H-azulen-1-one has a molecular weight of 286.37 g/mol, XLogP of 2.63, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,8aS)-3a,4-dihydroxy-8a-methyl-7-(4-methylphenyl)-3,4,5,8-tetrahydro-2H-azulen-1-one is sourced from PubChem (CID 100934718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).