(4aS,10aS)-5,6,8-trihydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one

C20H28O4 — CID 11404802

IUPAC(4aS,10aS)-5,6,8-trihydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
SMILESCC(C)c1c(O)c(O)c2c(c1O)C(=O)C[C@H]1C(C)(C)CCC[C@]21C
InChIInChI=1S/C20H28O4/c1-10(2)13-16(22)14-11(21)9-12-19(3,4)7-6-8-20(12,5)15(14)18(24)17(13)23/h10,12,22-24H,6-9H2,1-5H3/t12-,20-/m0/s1
InChIKeyDECBSGPKFYQQFD-YUNKPMOVSA-N
MW332.44 g/mol
LogP4.60
Rot. Bonds1

About (4aS,10aS)-5,6,8-trihydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one

(4aS,10aS)-5,6,8-trihydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one (PubChem CID 11404802) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is (4aS,10aS)-5,6,8-trihydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one.

Molecular Properties

Compound Name(4aS,10aS)-5,6,8-trihydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
PubChem CID11404802
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name(4aS,10aS)-5,6,8-trihydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
SMILESCC(C)c1c(O)c(O)c2c(c1O)C(=O)C[C@H]1C(C)(C)CCC[C@]21C
InChIInChI=1S/C20H28O4/c1-10(2)13-16(22)14-11(21)9-12-19(3,4)7-6-8-20(12,5)15(14)18(24)17(13)23/h10,12,22-24H,6-9H2,1-5H3/t12-,20-/m0/s1
InChIKeyDECBSGPKFYQQFD-YUNKPMOVSA-N
XLogP4.60
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4aS,10aS)-5,6,8-trihydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one?
The IUPAC name of (4aS,10aS)-5,6,8-trihydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one (CID 11404802) is (4aS,10aS)-5,6,8-trihydroxy-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)-5,6,8-trihydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one?
The canonical SMILES for (4aS,10aS)-5,6,8-trihydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one is CC(C)c1c(O)c(O)c2c(c1O)C(=O)C[C@H]1C(C)(C)CCC[C@]21C.
What is the InChIKey of (4aS,10aS)-5,6,8-trihydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one?
The InChIKey is DECBSGPKFYQQFD-YUNKPMOVSA-N. The full InChI is InChI=1S/C20H28O4/c1-10(2)13-16(22)14-11(21)9-12-19(3,4)7-6-8-20(12,5)15(14)18(24)17(13)23/h10,12,22-24H,6-9H2,1-5H3/t12-,20-/m0/s1.
What are the key properties of (4aS,10aS)-5,6,8-trihydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one?
(4aS,10aS)-5,6,8-trihydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one has a molecular weight of 332.44 g/mol, XLogP of 4.60, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,10aS)-5,6,8-trihydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one is sourced from PubChem (CID 11404802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).