(4R,4aS)-4,8-dihydroxy-7-methoxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one

C18H24O4 — CID 91138576

IUPAC(4R,4aS)-4,8-dihydroxy-7-methoxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
SMILESCOc1ccc2c(c1O)C(=O)CC1C(C)(C)CC[C@@H](O)[C@]21C
InChIInChI=1S/C18H24O4/c1-17(2)8-7-14(20)18(3)10-5-6-12(22-4)16(21)15(10)11(19)9-13(17)18/h5-6,13-14,20-21H,7-9H2,1-4H3/t13?,14-,18-/m1/s1
InChIKeyGQMNWJSFCVRPJU-JDPNFYKBSA-N
MW304.39 g/mol
LogP3.04
Rot. Bonds1

About (4R,4aS)-4,8-dihydroxy-7-methoxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one

(4R,4aS)-4,8-dihydroxy-7-methoxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one (PubChem CID 91138576) has the molecular formula C18H24O4 and a molecular weight of 304.39 g/mol. Its IUPAC name is (4R,4aS)-4,8-dihydroxy-7-methoxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one.

Molecular Properties

Compound Name(4R,4aS)-4,8-dihydroxy-7-methoxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
PubChem CID91138576
Molecular FormulaC18H24O4
Molecular Weight304.39 g/mol
Exact Mass304.17
IUPAC Name(4R,4aS)-4,8-dihydroxy-7-methoxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
SMILESCOc1ccc2c(c1O)C(=O)CC1C(C)(C)CC[C@@H](O)[C@]21C
InChIInChI=1S/C18H24O4/c1-17(2)8-7-14(20)18(3)10-5-6-12(22-4)16(21)15(10)11(19)9-13(17)18/h5-6,13-14,20-21H,7-9H2,1-4H3/t13?,14-,18-/m1/s1
InChIKeyGQMNWJSFCVRPJU-JDPNFYKBSA-N
XLogP3.04
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4,8-dihydroxy-7-methoxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
CID 163047415
(2S,4aS,10aR)-2,7,8-trihydroxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
CID 10108282
4,7,8-trihydroxy-1,1,4a-trimethyl-2,4,10,10a-tetrahydrophenanthrene-3,9-dione
CID 85127063
2,6-dihydroxy-7-methoxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
CID 14191448
(2R,4aS,10aR)-2,6-dihydroxy-7-methoxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
CID 100854503
(4aS,10aR)-7,8-dihydroxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydrophenanthrene-2,9-dione
CID 10016971
(1S,3R,4R,5R,9R)-4,5,11-trihydroxy-12-methoxypentacyclo[7.6.1.01,3.04,9.010,15]hexadeca-10(15),11,13-trien-7-one
CID 163533106
(1R,9S)-3-hydroxy-4,12-dimethoxytetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
CID 59868662
2-(2,3-dihydro-1H-inden-2-yl)-4-hydroxy-5-methoxyisoindole-1,3-dione
CID 143767889
3-(3,4-dimethoxyphenyl)-8-hydroxy-6-methoxy-4,4-dimethyl-2,3-dihydronaphthalen-1-one
CID 19752647
1-(3,4-dimethoxyphenyl)-4-hydroxycyclohexane-1-carboxylate
CID 6954487
2,6,7-trihydroxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
CID 163115438

Frequently Asked Questions

What is the IUPAC name of (4R,4aS)-4,8-dihydroxy-7-methoxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one?
The IUPAC name of (4R,4aS)-4,8-dihydroxy-7-methoxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one (CID 91138576) is (4R,4aS)-4,8-dihydroxy-7-methoxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one.
What is the SMILES notation for (4R,4aS)-4,8-dihydroxy-7-methoxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one?
The canonical SMILES for (4R,4aS)-4,8-dihydroxy-7-methoxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one is COc1ccc2c(c1O)C(=O)CC1C(C)(C)CC[C@@H](O)[C@]21C.
What is the InChIKey of (4R,4aS)-4,8-dihydroxy-7-methoxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one?
The InChIKey is GQMNWJSFCVRPJU-JDPNFYKBSA-N. The full InChI is InChI=1S/C18H24O4/c1-17(2)8-7-14(20)18(3)10-5-6-12(22-4)16(21)15(10)11(19)9-13(17)18/h5-6,13-14,20-21H,7-9H2,1-4H3/t13?,14-,18-/m1/s1.
What are the key properties of (4R,4aS)-4,8-dihydroxy-7-methoxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one?
(4R,4aS)-4,8-dihydroxy-7-methoxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one has a molecular weight of 304.39 g/mol, XLogP of 3.04, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS)-4,8-dihydroxy-7-methoxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one is sourced from PubChem (CID 91138576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).