(4aR,10aS)-5,6-dihydroxy-4a-(hydroxymethyl)-1,1-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one

C20H28O4 — CID 12991809

IUPAC(4aR,10aS)-5,6-dihydroxy-4a-(hydroxymethyl)-1,1-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
SMILESCC(C)c1cc2c(c(O)c1O)[C@@]1(CO)CCCC(C)(C)[C@@H]1CC2=O
InChIInChI=1S/C20H28O4/c1-11(2)12-8-13-14(22)9-15-19(3,4)6-5-7-20(15,10-21)16(13)18(24)17(12)23/h8,11,15,21,23-24H,5-7,9-10H2,1-4H3/t15-,20+/m0/s1
InChIKeyPUXJVXOVZKVJTD-MGPUTAFESA-N
MW332.44 g/mol
LogP3.86
Rot. Bonds2

About (4aR,10aS)-5,6-dihydroxy-4a-(hydroxymethyl)-1,1-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one

(4aR,10aS)-5,6-dihydroxy-4a-(hydroxymethyl)-1,1-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one (PubChem CID 12991809) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is (4aR,10aS)-5,6-dihydroxy-4a-(hydroxymethyl)-1,1-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one.

Molecular Properties

Compound Name(4aR,10aS)-5,6-dihydroxy-4a-(hydroxymethyl)-1,1-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
PubChem CID12991809
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name(4aR,10aS)-5,6-dihydroxy-4a-(hydroxymethyl)-1,1-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
SMILESCC(C)c1cc2c(c(O)c1O)[C@@]1(CO)CCCC(C)(C)[C@@H]1CC2=O
InChIInChI=1S/C20H28O4/c1-11(2)12-8-13-14(22)9-15-19(3,4)6-5-7-20(15,10-21)16(13)18(24)17(12)23/h8,11,15,21,23-24H,5-7,9-10H2,1-4H3/t15-,20+/m0/s1
InChIKeyPUXJVXOVZKVJTD-MGPUTAFESA-N
XLogP3.86
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 53.86
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'}

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Frequently Asked Questions

What is the IUPAC name of (4aR,10aS)-5,6-dihydroxy-4a-(hydroxymethyl)-1,1-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one?
The IUPAC name of (4aR,10aS)-5,6-dihydroxy-4a-(hydroxymethyl)-1,1-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one (CID 12991809) is (4aR,10aS)-5,6-dihydroxy-4a-(hydroxymethyl)-1,1-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one.
What is the SMILES notation for (4aR,10aS)-5,6-dihydroxy-4a-(hydroxymethyl)-1,1-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one?
The canonical SMILES for (4aR,10aS)-5,6-dihydroxy-4a-(hydroxymethyl)-1,1-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one is CC(C)c1cc2c(c(O)c1O)[C@@]1(CO)CCCC(C)(C)[C@@H]1CC2=O.
What is the InChIKey of (4aR,10aS)-5,6-dihydroxy-4a-(hydroxymethyl)-1,1-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one?
The InChIKey is PUXJVXOVZKVJTD-MGPUTAFESA-N. The full InChI is InChI=1S/C20H28O4/c1-11(2)12-8-13-14(22)9-15-19(3,4)6-5-7-20(15,10-21)16(13)18(24)17(12)23/h8,11,15,21,23-24H,5-7,9-10H2,1-4H3/t15-,20+/m0/s1.
What are the key properties of (4aR,10aS)-5,6-dihydroxy-4a-(hydroxymethyl)-1,1-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one?
(4aR,10aS)-5,6-dihydroxy-4a-(hydroxymethyl)-1,1-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one has a molecular weight of 332.44 g/mol, XLogP of 3.86, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,10aS)-5,6-dihydroxy-4a-(hydroxymethyl)-1,1-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one is sourced from PubChem (CID 12991809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).