4,9-dihydroxy-1-methoxy-4b,8,8-trimethyl-2-propan-2-yl-6,7,8a,9-tetrahydro-5H-phenanthren-3-one

C21H30O4 — CID 162992044

IUPAC4,9-dihydroxy-1-methoxy-4b,8,8-trimethyl-2-propan-2-yl-6,7,8a,9-tetrahydro-5H-phenanthren-3-one
SMILESCOC1=C(C(C)C)C(=O)C(O)=C2C1=CC(O)C1C(C)(C)CCCC21C
InChIInChI=1S/C21H30O4/c1-11(2)14-16(23)17(24)15-12(18(14)25-6)10-13(22)19-20(3,4)8-7-9-21(15,19)5/h10-11,13,19,22,24H,7-9H2,1-6H3
InChIKeyQXZHEHCNJCJSDX-UHFFFAOYSA-N
MW346.47 g/mol
LogP4.07
Rot. Bonds2

About 4,9-dihydroxy-1-methoxy-4b,8,8-trimethyl-2-propan-2-yl-6,7,8a,9-tetrahydro-5H-phenanthren-3-one

4,9-dihydroxy-1-methoxy-4b,8,8-trimethyl-2-propan-2-yl-6,7,8a,9-tetrahydro-5H-phenanthren-3-one (PubChem CID 162992044) has the molecular formula C21H30O4 and a molecular weight of 346.47 g/mol. Its IUPAC name is 4,9-dihydroxy-1-methoxy-4b,8,8-trimethyl-2-propan-2-yl-6,7,8a,9-tetrahydro-5H-phenanthren-3-one.

Molecular Properties

Compound Name4,9-dihydroxy-1-methoxy-4b,8,8-trimethyl-2-propan-2-yl-6,7,8a,9-tetrahydro-5H-phenanthren-3-one
PubChem CID162992044
Molecular FormulaC21H30O4
Molecular Weight346.47 g/mol
Exact Mass346.21
IUPAC Name4,9-dihydroxy-1-methoxy-4b,8,8-trimethyl-2-propan-2-yl-6,7,8a,9-tetrahydro-5H-phenanthren-3-one
SMILESCOC1=C(C(C)C)C(=O)C(O)=C2C1=CC(O)C1C(C)(C)CCCC21C
InChIInChI=1S/C21H30O4/c1-11(2)14-16(23)17(24)15-12(18(14)25-6)10-13(22)19-20(3,4)8-7-9-21(15,19)5/h10-11,13,19,22,24H,7-9H2,1-6H3
InChIKeyQXZHEHCNJCJSDX-UHFFFAOYSA-N
XLogP4.07
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(4bS,8aR)-1,4-dihydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthrene-3,9-dione
CID 95240147
(4bS,8aS,9R)-1-hydroxy-9-(hydroxymethyl)-4b,8,8-trimethyl-2-propan-2-yl-6,7,8a,9-tetrahydro-5H-fluorene-3,4-dione
CID 50908345
(10-acetyloxy-1-hydroxy-4b,8,8-trimethyl-3,4-dioxo-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-9-yl) acetate
CID 73085132
(4bS,8aS,10R)-1,10-dihydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione
CID 2751795
4-hydroxy-4b,8,8-trimethyl-2-propan-2-yl-6,7,8a,9-tetrahydro-5H-phenanthren-3-one
CID 85040206
(4bR,8aS)-4-hydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthrene-3,9-dione
CID 97046597
10-hydroxy-6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
CID 162821266
(4aS,10aS)-6,10-dihydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
CID 11771477
(1S,9S)-9-hydroxy-5-methoxy-12,12-dimethyl-6-propan-2-yl-16-oxatetracyclo[7.6.1.01,11.03,8]hexadeca-3(8),5-diene-4,7-dione
CID 6097118
10-ethoxy-1,9-dihydroxy-2-(1-hydroxypropan-2-yl)-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione
CID 14193975
[(4bS,8aS,9S,10S)-10-acetyloxy-9-hydroxy-4b,8,8-trimethyl-1,4-dioxo-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl] 4-nitrobenzoate
CID 73350828
[(1S,4aS,10aR)-5,8-dihydroxy-7-[(2S)-2-hydroxypropyl]-1,4a-dimethyl-6,10-dioxo-2,3,4,10a-tetrahydrophenanthren-1-yl]methyl formate
CID 162895502

Frequently Asked Questions

What is the IUPAC name of 4,9-dihydroxy-1-methoxy-4b,8,8-trimethyl-2-propan-2-yl-6,7,8a,9-tetrahydro-5H-phenanthren-3-one?
The IUPAC name of 4,9-dihydroxy-1-methoxy-4b,8,8-trimethyl-2-propan-2-yl-6,7,8a,9-tetrahydro-5H-phenanthren-3-one (CID 162992044) is 4,9-dihydroxy-1-methoxy-4b,8,8-trimethyl-2-propan-2-yl-6,7,8a,9-tetrahydro-5H-phenanthren-3-one.
What is the SMILES notation for 4,9-dihydroxy-1-methoxy-4b,8,8-trimethyl-2-propan-2-yl-6,7,8a,9-tetrahydro-5H-phenanthren-3-one?
The canonical SMILES for 4,9-dihydroxy-1-methoxy-4b,8,8-trimethyl-2-propan-2-yl-6,7,8a,9-tetrahydro-5H-phenanthren-3-one is COC1=C(C(C)C)C(=O)C(O)=C2C1=CC(O)C1C(C)(C)CCCC21C.
What is the InChIKey of 4,9-dihydroxy-1-methoxy-4b,8,8-trimethyl-2-propan-2-yl-6,7,8a,9-tetrahydro-5H-phenanthren-3-one?
The InChIKey is QXZHEHCNJCJSDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O4/c1-11(2)14-16(23)17(24)15-12(18(14)25-6)10-13(22)19-20(3,4)8-7-9-21(15,19)5/h10-11,13,19,22,24H,7-9H2,1-6H3.
What are the key properties of 4,9-dihydroxy-1-methoxy-4b,8,8-trimethyl-2-propan-2-yl-6,7,8a,9-tetrahydro-5H-phenanthren-3-one?
4,9-dihydroxy-1-methoxy-4b,8,8-trimethyl-2-propan-2-yl-6,7,8a,9-tetrahydro-5H-phenanthren-3-one has a molecular weight of 346.47 g/mol, XLogP of 4.07, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,9-dihydroxy-1-methoxy-4b,8,8-trimethyl-2-propan-2-yl-6,7,8a,9-tetrahydro-5H-phenanthren-3-one is sourced from PubChem (CID 162992044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).