(4aS,10aS)-6,7-dihydroxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one

C17H22O3 — CID 11334829

IUPAC(4aS,10aS)-6,7-dihydroxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
SMILESCC1(C)CCC[C@]2(C)c3cc(O)c(O)cc3C(=O)C[C@@H]12
InChIInChI=1S/C17H22O3/c1-16(2)5-4-6-17(3)11-8-14(20)13(19)7-10(11)12(18)9-15(16)17/h7-8,15,19-20H,4-6,9H2,1-3H3/t15-,17+/m0/s1
InChIKeyJMBKXUYCBVKSSY-DOTOQJQBSA-N
MW274.36 g/mol
LogP3.77
Rot. Bonds

About (4aS,10aS)-6,7-dihydroxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one

(4aS,10aS)-6,7-dihydroxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one (PubChem CID 11334829) has the molecular formula C17H22O3 and a molecular weight of 274.36 g/mol. Its IUPAC name is (4aS,10aS)-6,7-dihydroxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one.

Molecular Properties

Compound Name(4aS,10aS)-6,7-dihydroxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
PubChem CID11334829
Molecular FormulaC17H22O3
Molecular Weight274.36 g/mol
Exact Mass274.16
IUPAC Name(4aS,10aS)-6,7-dihydroxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
SMILESCC1(C)CCC[C@]2(C)c3cc(O)c(O)cc3C(=O)C[C@@H]12
InChIInChI=1S/C17H22O3/c1-16(2)5-4-6-17(3)11-8-14(20)13(19)7-10(11)12(18)9-15(16)17/h7-8,15,19-20H,4-6,9H2,1-3H3/t15-,17+/m0/s1
InChIKeyJMBKXUYCBVKSSY-DOTOQJQBSA-N
XLogP3.77
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4aS,10aS)-6,7-dihydroxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one?
The IUPAC name of (4aS,10aS)-6,7-dihydroxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one (CID 11334829) is (4aS,10aS)-6,7-dihydroxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one.
What is the SMILES notation for (4aS,10aS)-6,7-dihydroxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one?
The canonical SMILES for (4aS,10aS)-6,7-dihydroxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one is CC1(C)CCC[C@]2(C)c3cc(O)c(O)cc3C(=O)C[C@@H]12.
What is the InChIKey of (4aS,10aS)-6,7-dihydroxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one?
The InChIKey is JMBKXUYCBVKSSY-DOTOQJQBSA-N. The full InChI is InChI=1S/C17H22O3/c1-16(2)5-4-6-17(3)11-8-14(20)13(19)7-10(11)12(18)9-15(16)17/h7-8,15,19-20H,4-6,9H2,1-3H3/t15-,17+/m0/s1.
What are the key properties of (4aS,10aS)-6,7-dihydroxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one?
(4aS,10aS)-6,7-dihydroxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one has a molecular weight of 274.36 g/mol, XLogP of 3.77, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,10aS)-6,7-dihydroxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one is sourced from PubChem (CID 11334829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).