(4aS,10aS)-5,8-dihydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one

C20H28O3 — CID 10543461

IUPAC(4aS,10aS)-5,8-dihydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
SMILESCC(C)c1cc(O)c2c(c1O)C(=O)C[C@H]1C(C)(C)CCC[C@]21C
InChIInChI=1S/C20H28O3/c1-11(2)12-9-14(22)17-16(18(12)23)13(21)10-15-19(3,4)7-6-8-20(15,17)5/h9,11,15,22-23H,6-8,10H2,1-5H3/t15-,20-/m0/s1
InChIKeyLMFYRQDVRPKEPM-YWZLYKJASA-N
MW316.44 g/mol
LogP4.89
Rot. Bonds1

About (4aS,10aS)-5,8-dihydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one

(4aS,10aS)-5,8-dihydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one (PubChem CID 10543461) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is (4aS,10aS)-5,8-dihydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one.

Molecular Properties

Compound Name(4aS,10aS)-5,8-dihydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
PubChem CID10543461
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name(4aS,10aS)-5,8-dihydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
SMILESCC(C)c1cc(O)c2c(c1O)C(=O)C[C@H]1C(C)(C)CCC[C@]21C
InChIInChI=1S/C20H28O3/c1-11(2)12-9-14(22)17-16(18(12)23)13(21)10-15-19(3,4)7-6-8-20(15,17)5/h9,11,15,22-23H,6-8,10H2,1-5H3/t15-,20-/m0/s1
InChIKeyLMFYRQDVRPKEPM-YWZLYKJASA-N
XLogP4.89
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4aS,10aS)-5,8-dihydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one?
The IUPAC name of (4aS,10aS)-5,8-dihydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one (CID 10543461) is (4aS,10aS)-5,8-dihydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one.
What is the SMILES notation for (4aS,10aS)-5,8-dihydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one?
The canonical SMILES for (4aS,10aS)-5,8-dihydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one is CC(C)c1cc(O)c2c(c1O)C(=O)C[C@H]1C(C)(C)CCC[C@]21C.
What is the InChIKey of (4aS,10aS)-5,8-dihydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one?
The InChIKey is LMFYRQDVRPKEPM-YWZLYKJASA-N. The full InChI is InChI=1S/C20H28O3/c1-11(2)12-9-14(22)17-16(18(12)23)13(21)10-15-19(3,4)7-6-8-20(15,17)5/h9,11,15,22-23H,6-8,10H2,1-5H3/t15-,20-/m0/s1.
What are the key properties of (4aS,10aS)-5,8-dihydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one?
(4aS,10aS)-5,8-dihydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one has a molecular weight of 316.44 g/mol, XLogP of 4.89, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,10aS)-5,8-dihydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one is sourced from PubChem (CID 10543461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).