(4aR)-5,6,10-trihydroxy-7-[(2R)-1-hydroxypropan-2-yl]-1,1,4a-trimethyl-3,4-dihydro-2H-phenanthren-9-one

C20H26O5 — CID 101313319

IUPAC(4aR)-5,6,10-trihydroxy-7-[(2R)-1-hydroxypropan-2-yl]-1,1,4a-trimethyl-3,4-dihydro-2H-phenanthren-9-one
SMILESC[C@@H](CO)c1cc2c(c(O)c1O)[C@@]1(C)CCCC(C)(C)C1=C(O)C2=O
InChIInChI=1S/C20H26O5/c1-10(9-21)11-8-12-13(16(24)14(11)22)20(4)7-5-6-19(2,3)18(20)17(25)15(12)23/h8,10,21-22,24-25H,5-7,9H2,1-4H3/t10-,20+/m0/s1
InChIKeyKPIDDSZEIRXHPH-WVDJIFEKSA-N
MW346.42 g/mol
LogP3.67
Rot. Bonds2

About (4aR)-5,6,10-trihydroxy-7-[(2R)-1-hydroxypropan-2-yl]-1,1,4a-trimethyl-3,4-dihydro-2H-phenanthren-9-one

(4aR)-5,6,10-trihydroxy-7-[(2R)-1-hydroxypropan-2-yl]-1,1,4a-trimethyl-3,4-dihydro-2H-phenanthren-9-one (PubChem CID 101313319) has the molecular formula C20H26O5 and a molecular weight of 346.42 g/mol. Its IUPAC name is (4aR)-5,6,10-trihydroxy-7-[(2R)-1-hydroxypropan-2-yl]-1,1,4a-trimethyl-3,4-dihydro-2H-phenanthren-9-one.

Molecular Properties

Compound Name(4aR)-5,6,10-trihydroxy-7-[(2R)-1-hydroxypropan-2-yl]-1,1,4a-trimethyl-3,4-dihydro-2H-phenanthren-9-one
PubChem CID101313319
Molecular FormulaC20H26O5
Molecular Weight346.42 g/mol
Exact Mass346.18
IUPAC Name(4aR)-5,6,10-trihydroxy-7-[(2R)-1-hydroxypropan-2-yl]-1,1,4a-trimethyl-3,4-dihydro-2H-phenanthren-9-one
SMILESC[C@@H](CO)c1cc2c(c(O)c1O)[C@@]1(C)CCCC(C)(C)C1=C(O)C2=O
InChIInChI=1S/C20H26O5/c1-10(9-21)11-8-12-13(16(24)14(11)22)20(4)7-5-6-19(2,3)18(20)17(25)15(12)23/h8,10,21-22,24-25H,5-7,9H2,1-4H3/t10-,20+/m0/s1
InChIKeyKPIDDSZEIRXHPH-WVDJIFEKSA-N
XLogP3.67
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 53.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4aR)-5,6,10-trihydroxy-7-[(2R)-1-hydroxypropan-2-yl]-1,1,4a-trimethyl-3,4-dihydro-2H-phenanthren-9-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,5,6,10-tetrahydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4-dihydro-2H-phenanthren-9-one
CID 14378891
[(4bR)-9-acetyloxy-4-hydroxy-4b,8,8-trimethyl-10-oxo-2-propan-2-yl-6,7-dihydro-5H-phenanthren-3-yl] acetate
CID 23252568
(4aR,10aS)-5,6-dihydroxy-7-[(2S)-1-hydroxypropan-2-yl]-1,1-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carbaldehyde
CID 162943540
(1R,8S,10S)-5-[(2S)-1-hydroxypropan-2-yl]-11,11-dimethyl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2,4,6-triene-3,4-diol
CID 162931432
(4bR,8aS)-4b-(hydroxymethyl)-2-[(2S)-1-hydroxypropan-2-yl]-8,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-diol
CID 162956023
5,7,11-trihydroxy-4,4,9,11b-tetramethyl-2,3-dihydro-1H-naphtho[2,1-f][1]benzofuran-6-one
CID 75968312
(4aS,10aS)-5,6-dihydroxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,10a-tetrahydrophenanthrene-9,10-dione
CID 15786128
6-hydroxy-7-(1-hydroxypropan-2-yl)-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
CID 162860786
[5,6,8,10-tetrahydroxy-7-(1-hydroxypropan-2-yl)-1,1,4a-trimethyl-9-oxo-3,4-dihydro-2H-phenanthren-2-yl] acetate
CID 20979833
5,8,10-trihydroxy-6-methoxy-1,1,4a-trimethyl-7-prop-1-en-2-yl-3,4-dihydro-2H-phenanthren-9-one
CID 162928996
[(3S,4aS)-5,6-diacetyloxy-10-hydroxy-1,1,4a-trimethyl-9-oxo-7-propan-2-yl-3,4-dihydro-2H-phenanthren-3-yl] acetate
CID 23256860
4,6-dihydroxy-3-(1-hydroxypropan-2-yl)-7,7,10a-trimethyl-6a,8,9,10-tetrahydro-6H-benzo[c]chromene-1-carbaldehyde
CID 163112679

Frequently Asked Questions

What is the IUPAC name of (4aR)-5,6,10-trihydroxy-7-[(2R)-1-hydroxypropan-2-yl]-1,1,4a-trimethyl-3,4-dihydro-2H-phenanthren-9-one?
The IUPAC name of (4aR)-5,6,10-trihydroxy-7-[(2R)-1-hydroxypropan-2-yl]-1,1,4a-trimethyl-3,4-dihydro-2H-phenanthren-9-one (CID 101313319) is (4aR)-5,6,10-trihydroxy-7-[(2R)-1-hydroxypropan-2-yl]-1,1,4a-trimethyl-3,4-dihydro-2H-phenanthren-9-one.
What is the SMILES notation for (4aR)-5,6,10-trihydroxy-7-[(2R)-1-hydroxypropan-2-yl]-1,1,4a-trimethyl-3,4-dihydro-2H-phenanthren-9-one?
The canonical SMILES for (4aR)-5,6,10-trihydroxy-7-[(2R)-1-hydroxypropan-2-yl]-1,1,4a-trimethyl-3,4-dihydro-2H-phenanthren-9-one is C[C@@H](CO)c1cc2c(c(O)c1O)[C@@]1(C)CCCC(C)(C)C1=C(O)C2=O.
What is the InChIKey of (4aR)-5,6,10-trihydroxy-7-[(2R)-1-hydroxypropan-2-yl]-1,1,4a-trimethyl-3,4-dihydro-2H-phenanthren-9-one?
The InChIKey is KPIDDSZEIRXHPH-WVDJIFEKSA-N. The full InChI is InChI=1S/C20H26O5/c1-10(9-21)11-8-12-13(16(24)14(11)22)20(4)7-5-6-19(2,3)18(20)17(25)15(12)23/h8,10,21-22,24-25H,5-7,9H2,1-4H3/t10-,20+/m0/s1.
What are the key properties of (4aR)-5,6,10-trihydroxy-7-[(2R)-1-hydroxypropan-2-yl]-1,1,4a-trimethyl-3,4-dihydro-2H-phenanthren-9-one?
(4aR)-5,6,10-trihydroxy-7-[(2R)-1-hydroxypropan-2-yl]-1,1,4a-trimethyl-3,4-dihydro-2H-phenanthren-9-one has a molecular weight of 346.42 g/mol, XLogP of 3.67, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR)-5,6,10-trihydroxy-7-[(2R)-1-hydroxypropan-2-yl]-1,1,4a-trimethyl-3,4-dihydro-2H-phenanthren-9-one is sourced from PubChem (CID 101313319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).