5,8-dihydroxy-6-methoxy-1,2,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydrophenanthren-9-one

C21H28O4 — CID 14313618

IUPAC5,8-dihydroxy-6-methoxy-1,2,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydrophenanthren-9-one
SMILESCOc1c(O)c2c(c(O)c1C(C)C)C(=O)CC1C(C)=C(C)CCC21C
InChIInChI=1S/C21H28O4/c1-10(2)15-18(23)16-14(22)9-13-12(4)11(3)7-8-21(13,5)17(16)19(24)20(15)25-6/h10,13,23-24H,7-9H2,1-6H3
InChIKeyJPVCEEWFTCMPRO-UHFFFAOYSA-N
MW344.45 g/mol
LogP4.82
Rot. Bonds2

About 5,8-dihydroxy-6-methoxy-1,2,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydrophenanthren-9-one

5,8-dihydroxy-6-methoxy-1,2,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydrophenanthren-9-one (PubChem CID 14313618) has the molecular formula C21H28O4 and a molecular weight of 344.45 g/mol. Its IUPAC name is 5,8-dihydroxy-6-methoxy-1,2,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydrophenanthren-9-one.

Molecular Properties

Compound Name5,8-dihydroxy-6-methoxy-1,2,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydrophenanthren-9-one
PubChem CID14313618
Molecular FormulaC21H28O4
Molecular Weight344.45 g/mol
Exact Mass344.20
IUPAC Name5,8-dihydroxy-6-methoxy-1,2,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydrophenanthren-9-one
SMILESCOc1c(O)c2c(c(O)c1C(C)C)C(=O)CC1C(C)=C(C)CCC21C
InChIInChI=1S/C21H28O4/c1-10(2)15-18(23)16-14(22)9-13-12(4)11(3)7-8-21(13,5)17(16)19(24)20(15)25-6/h10,13,23-24H,7-9H2,1-6H3
InChIKeyJPVCEEWFTCMPRO-UHFFFAOYSA-N
XLogP4.82
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S,4aS,10S,10aR)-5,8,10-trihydroxy-6-methoxy-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid
CID 137347442
(4aS,9R,9aS)-5,8,9-trihydroxy-6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9a-tetrahydrofluorene-9-carbaldehyde
CID 11314461
(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
(1S,11S)-1-hydroxy-4,5,7-trimethoxy-12,12-dimethyl-6-propan-2-yltricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-9-one
CID 11589209
(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
(1R,11R,15S)-15-hydroxy-4,5,7-trimethoxy-12,12-dimethyl-6-propan-2-yltricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-9-one
CID 24798883
(4aS,10aS)-8-hydroxy-6-methoxy-1,4a-dimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthrene-2-carboxylic acid
CID 127046339
(4aS,10aR)-8-hydroxy-5,6-dimethoxy-7-(1-methoxypropan-2-yl)-1,1,4a-trimethyl-2,3,4,10a-tetrahydrophenanthrene-9,10-dione
CID 71676383
(4aS,10aS)-5-hydroxy-7-[(2S)-1-hydroxypropan-2-yl]-8-methoxy-1,4a-dimethyl-4,9,10,10a-tetrahydro-3H-phenanthrene-2-carboxylic acid
CID 162929317
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
(4aS,9aR)-5,6,8-trimethoxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9a-tetrahydrofluoren-9-one
CID 11581288
[(1S,4aS,10aR)-8-methoxy-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-1-yl]methyl acetate
CID 138978791

Frequently Asked Questions

What is the IUPAC name of 5,8-dihydroxy-6-methoxy-1,2,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydrophenanthren-9-one?
The IUPAC name of 5,8-dihydroxy-6-methoxy-1,2,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydrophenanthren-9-one (CID 14313618) is 5,8-dihydroxy-6-methoxy-1,2,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydrophenanthren-9-one.
What is the SMILES notation for 5,8-dihydroxy-6-methoxy-1,2,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydrophenanthren-9-one?
The canonical SMILES for 5,8-dihydroxy-6-methoxy-1,2,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydrophenanthren-9-one is COc1c(O)c2c(c(O)c1C(C)C)C(=O)CC1C(C)=C(C)CCC21C.
What is the InChIKey of 5,8-dihydroxy-6-methoxy-1,2,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydrophenanthren-9-one?
The InChIKey is JPVCEEWFTCMPRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O4/c1-10(2)15-18(23)16-14(22)9-13-12(4)11(3)7-8-21(13,5)17(16)19(24)20(15)25-6/h10,13,23-24H,7-9H2,1-6H3.
What are the key properties of 5,8-dihydroxy-6-methoxy-1,2,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydrophenanthren-9-one?
5,8-dihydroxy-6-methoxy-1,2,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydrophenanthren-9-one has a molecular weight of 344.45 g/mol, XLogP of 4.82, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-dihydroxy-6-methoxy-1,2,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydrophenanthren-9-one is sourced from PubChem (CID 14313618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).