(2R,4aR,10aS)-6,8-dihydroxy-7-(2-hydroxypropan-2-yl)-5-methoxy-2,4a-dimethyl-1-methylidene-3,4,10,10a-tetrahydro-2H-phenanthren-9-one

C21H28O5 — CID 162847502

IUPAC(2R,4aR,10aS)-6,8-dihydroxy-7-(2-hydroxypropan-2-yl)-5-methoxy-2,4a-dimethyl-1-methylidene-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
SMILESC=C1[C@H](C)CC[C@@]2(C)c3c(OC)c(O)c(C(C)(C)O)c(O)c3C(=O)C[C@@H]12
InChIInChI=1S/C21H28O5/c1-10-7-8-21(5)12(11(10)2)9-13(22)14-15(21)19(26-6)18(24)16(17(14)23)20(3,4)25/h10,12,23-25H,2,7-9H2,1,3-6H3/t10-,12+,21-/m1/s1
InChIKeyNHLQPIOUCQBSFL-SXUOVDMSSA-N
MW360.45 g/mol
LogP3.78
Rot. Bonds2

About (2R,4aR,10aS)-6,8-dihydroxy-7-(2-hydroxypropan-2-yl)-5-methoxy-2,4a-dimethyl-1-methylidene-3,4,10,10a-tetrahydro-2H-phenanthren-9-one

(2R,4aR,10aS)-6,8-dihydroxy-7-(2-hydroxypropan-2-yl)-5-methoxy-2,4a-dimethyl-1-methylidene-3,4,10,10a-tetrahydro-2H-phenanthren-9-one (PubChem CID 162847502) has the molecular formula C21H28O5 and a molecular weight of 360.45 g/mol. Its IUPAC name is (2R,4aR,10aS)-6,8-dihydroxy-7-(2-hydroxypropan-2-yl)-5-methoxy-2,4a-dimethyl-1-methylidene-3,4,10,10a-tetrahydro-2H-phenanthren-9-one.

Molecular Properties

Compound Name(2R,4aR,10aS)-6,8-dihydroxy-7-(2-hydroxypropan-2-yl)-5-methoxy-2,4a-dimethyl-1-methylidene-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
PubChem CID162847502
Molecular FormulaC21H28O5
Molecular Weight360.45 g/mol
Exact Mass360.19
IUPAC Name(2R,4aR,10aS)-6,8-dihydroxy-7-(2-hydroxypropan-2-yl)-5-methoxy-2,4a-dimethyl-1-methylidene-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
SMILESC=C1[C@H](C)CC[C@@]2(C)c3c(OC)c(O)c(C(C)(C)O)c(O)c3C(=O)C[C@@H]12
InChIInChI=1S/C21H28O5/c1-10-7-8-21(5)12(11(10)2)9-13(22)14-15(21)19(26-6)18(24)16(17(14)23)20(3,4)25/h10,12,23-25H,2,7-9H2,1,3-6H3/t10-,12+,21-/m1/s1
InChIKeyNHLQPIOUCQBSFL-SXUOVDMSSA-N
XLogP3.78
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R,4aR,10aS)-6,8-dihydroxy-7-(2-hydroxypropan-2-yl)-5-methoxy-2,4a-dimethyl-1-methylidene-3,4,10,10a-tetrahydro-2H-phenanthren-9-one with MolForge

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Related Compounds

5,8-dihydroxy-6-methoxy-1,2,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydrophenanthren-9-one
CID 14313618
[(2S,4aS)-5,6,8,10-tetrahydroxy-7-(2-hydroxypropan-2-yl)-1,1,4a-trimethyl-9-oxo-3,4-dihydro-2H-phenanthren-2-yl] acetate
CID 91742730
(4aR,10aS)-6-hydroxy-5-methoxy-1,1,4a,7-tetramethyl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one
CID 11808829
3-bromo-2-(2-hydroxypropan-2-yl)-5,6-dimethoxyphenol
CID 117470204
(3bR,9bS)-6-methoxy-9b-methyl-7-propan-2-yl-3b,4,10,11-tetrahydro-3H-naphtho[2,1-e][2]benzofuran-1,5-dione
CID 46868279
methyl (1S,4aS,10aR)-5-hydroxy-8-methoxy-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate
CID 10904845
5,8-dihydroxy-6,7-dimethoxynaphthalene-1,2,4-trione
CID 90810888
(3S,4S)-3,4,6,8-tetrahydroxy-7-methoxy-3,4-dihydro-2H-naphthalen-1-one
CID 132512649
(8R,9R,10R,13S,14S)-4-methoxy-10,13-dimethyl-6-methylidene-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
CID 57292939
(4bS,8aS)-3-hydroxy-4-methoxy-4b,8,8-trimethyl-2-propan-2-yl-6,7,8a,10-tetrahydro-5H-phenanthren-9-one
CID 169218692
(4aS,7R)-7-(2-hydroxypropan-2-yl)-4a-methyl-1-methylidene-4,5,6,7,8,8a-hexahydro-3H-naphthalen-2-one
CID 164787898
5-hydroxy-6,7-dimethoxy-3H-quinolin-4-one
CID 144617933

Frequently Asked Questions

What is the IUPAC name of (2R,4aR,10aS)-6,8-dihydroxy-7-(2-hydroxypropan-2-yl)-5-methoxy-2,4a-dimethyl-1-methylidene-3,4,10,10a-tetrahydro-2H-phenanthren-9-one?
The IUPAC name of (2R,4aR,10aS)-6,8-dihydroxy-7-(2-hydroxypropan-2-yl)-5-methoxy-2,4a-dimethyl-1-methylidene-3,4,10,10a-tetrahydro-2H-phenanthren-9-one (CID 162847502) is (2R,4aR,10aS)-6,8-dihydroxy-7-(2-hydroxypropan-2-yl)-5-methoxy-2,4a-dimethyl-1-methylidene-3,4,10,10a-tetrahydro-2H-phenanthren-9-one.
What is the SMILES notation for (2R,4aR,10aS)-6,8-dihydroxy-7-(2-hydroxypropan-2-yl)-5-methoxy-2,4a-dimethyl-1-methylidene-3,4,10,10a-tetrahydro-2H-phenanthren-9-one?
The canonical SMILES for (2R,4aR,10aS)-6,8-dihydroxy-7-(2-hydroxypropan-2-yl)-5-methoxy-2,4a-dimethyl-1-methylidene-3,4,10,10a-tetrahydro-2H-phenanthren-9-one is C=C1[C@H](C)CC[C@@]2(C)c3c(OC)c(O)c(C(C)(C)O)c(O)c3C(=O)C[C@@H]12.
What is the InChIKey of (2R,4aR,10aS)-6,8-dihydroxy-7-(2-hydroxypropan-2-yl)-5-methoxy-2,4a-dimethyl-1-methylidene-3,4,10,10a-tetrahydro-2H-phenanthren-9-one?
The InChIKey is NHLQPIOUCQBSFL-SXUOVDMSSA-N. The full InChI is InChI=1S/C21H28O5/c1-10-7-8-21(5)12(11(10)2)9-13(22)14-15(21)19(26-6)18(24)16(17(14)23)20(3,4)25/h10,12,23-25H,2,7-9H2,1,3-6H3/t10-,12+,21-/m1/s1.
What are the key properties of (2R,4aR,10aS)-6,8-dihydroxy-7-(2-hydroxypropan-2-yl)-5-methoxy-2,4a-dimethyl-1-methylidene-3,4,10,10a-tetrahydro-2H-phenanthren-9-one?
(2R,4aR,10aS)-6,8-dihydroxy-7-(2-hydroxypropan-2-yl)-5-methoxy-2,4a-dimethyl-1-methylidene-3,4,10,10a-tetrahydro-2H-phenanthren-9-one has a molecular weight of 360.45 g/mol, XLogP of 3.78, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aR,10aS)-6,8-dihydroxy-7-(2-hydroxypropan-2-yl)-5-methoxy-2,4a-dimethyl-1-methylidene-3,4,10,10a-tetrahydro-2H-phenanthren-9-one is sourced from PubChem (CID 162847502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).