7-hydroxy-4a-methyl-3,4,9,10-tetrahydrophenanthren-2-one;7-methoxy-4a-methyl-3,4,9,10-tetrahydrophenanthren-2-one

C31H34O4 — CID 157082028

IUPAC7-hydroxy-4a-methyl-3,4,9,10-tetrahydrophenanthren-2-one;7-methoxy-4a-methyl-3,4,9,10-tetrahydrophenanthren-2-one
SMILESCC12CCC(=O)C=C1CCc1cc(O)ccc12.COc1ccc2c(c1)CCC1=CC(=O)CCC12C
InChIInChI=1S/C16H18O2.C15H16O2/c1-16-8-7-13(17)10-12(16)4-3-11-9-14(18-2)5-6-15(11)16;1-15-7-6-13(17)9-11(15)3-2-10-8-12(16)4-5-14(10)15/h5-6,9-10H,3-4,7-8H2,1-2H3;4-5,8-9,16H,2-3,6-7H2,1H3
InChIKeyADQSMFQHRKZSAV-UHFFFAOYSA-N
MW470.61 g/mol
LogP6.07
Rot. Bonds1

About 7-hydroxy-4a-methyl-3,4,9,10-tetrahydrophenanthren-2-one;7-methoxy-4a-methyl-3,4,9,10-tetrahydrophenanthren-2-one

7-hydroxy-4a-methyl-3,4,9,10-tetrahydrophenanthren-2-one;7-methoxy-4a-methyl-3,4,9,10-tetrahydrophenanthren-2-one (PubChem CID 157082028) has the molecular formula C31H34O4 and a molecular weight of 470.61 g/mol. Its IUPAC name is 7-hydroxy-4a-methyl-3,4,9,10-tetrahydrophenanthren-2-one;7-methoxy-4a-methyl-3,4,9,10-tetrahydrophenanthren-2-one.

Molecular Properties

Compound Name7-hydroxy-4a-methyl-3,4,9,10-tetrahydrophenanthren-2-one;7-methoxy-4a-methyl-3,4,9,10-tetrahydrophenanthren-2-one
PubChem CID157082028
Molecular FormulaC31H34O4
Molecular Weight470.61 g/mol
Exact Mass470.25
IUPAC Name7-hydroxy-4a-methyl-3,4,9,10-tetrahydrophenanthren-2-one;7-methoxy-4a-methyl-3,4,9,10-tetrahydrophenanthren-2-one
SMILESCC12CCC(=O)C=C1CCc1cc(O)ccc12.COc1ccc2c(c1)CCC1=CC(=O)CCC12C
InChIInChI=1S/C16H18O2.C15H16O2/c1-16-8-7-13(17)10-12(16)4-3-11-9-14(18-2)5-6-15(11)16;1-15-7-6-13(17)9-11(15)3-2-10-8-12(16)4-5-14(10)15/h5-6,9-10H,3-4,7-8H2,1-2H3;4-5,8-9,16H,2-3,6-7H2,1H3
InChIKeyADQSMFQHRKZSAV-UHFFFAOYSA-N
XLogP6.07
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.61
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4aR)-7-methoxy-4a-prop-2-enyl-3,4,9,10-tetrahydrophenanthren-2-one
CID 68835490
(4aS)-4a-benzyl-7-methoxy-3,4,9,10-tetrahydrophenanthren-2-one
CID 11726899
6-methoxy-3,3-dimethyl-1,2-dihydroindene
CID 22152285
(4aR)-7-hydroxy-4a-prop-2-enyl-3,4,9,10-tetrahydrophenanthren-2-one
CID 68857927
3-fluoro-6-methoxy-3-methyl-1,2-dihydroindene
CID 84718386
7-methoxy-4-methyl-4-phenyl-2,3-dihydro-1H-naphthalene
CID 102291297
methyl 1-amino-5-methoxy-2,3-dihydroindene-1-carboxylate
CID 83910529
7-hydroxy-3a,9b-dimethyl-1,2,4,5-tetrahydrocyclopenta[a]naphthalen-3-one
CID 12702349
(2-amino-5-hydroxyphenyl)-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone
CID 135087301
2-(1,5-dimethoxy-2,3-dihydroinden-1-yl)acetic acid
CID 105497580
2-[1-(aminomethyl)-5-methoxy-2,3-dihydroinden-1-yl]acetic acid
CID 83911976
(4aR)-6-methoxy-1,4a-dimethyl-3,4,9,10-tetrahydrophenanthren-2-one
CID 14865676

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-4a-methyl-3,4,9,10-tetrahydrophenanthren-2-one;7-methoxy-4a-methyl-3,4,9,10-tetrahydrophenanthren-2-one?
The IUPAC name of 7-hydroxy-4a-methyl-3,4,9,10-tetrahydrophenanthren-2-one;7-methoxy-4a-methyl-3,4,9,10-tetrahydrophenanthren-2-one (CID 157082028) is 7-hydroxy-4a-methyl-3,4,9,10-tetrahydrophenanthren-2-one;7-methoxy-4a-methyl-3,4,9,10-tetrahydrophenanthren-2-one.
What is the SMILES notation for 7-hydroxy-4a-methyl-3,4,9,10-tetrahydrophenanthren-2-one;7-methoxy-4a-methyl-3,4,9,10-tetrahydrophenanthren-2-one?
The canonical SMILES for 7-hydroxy-4a-methyl-3,4,9,10-tetrahydrophenanthren-2-one;7-methoxy-4a-methyl-3,4,9,10-tetrahydrophenanthren-2-one is CC12CCC(=O)C=C1CCc1cc(O)ccc12.COc1ccc2c(c1)CCC1=CC(=O)CCC12C.
What is the InChIKey of 7-hydroxy-4a-methyl-3,4,9,10-tetrahydrophenanthren-2-one;7-methoxy-4a-methyl-3,4,9,10-tetrahydrophenanthren-2-one?
The InChIKey is ADQSMFQHRKZSAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O2.C15H16O2/c1-16-8-7-13(17)10-12(16)4-3-11-9-14(18-2)5-6-15(11)16;1-15-7-6-13(17)9-11(15)3-2-10-8-12(16)4-5-14(10)15/h5-6,9-10H,3-4,7-8H2,1-2H3;4-5,8-9,16H,2-3,6-7H2,1H3.
What are the key properties of 7-hydroxy-4a-methyl-3,4,9,10-tetrahydrophenanthren-2-one;7-methoxy-4a-methyl-3,4,9,10-tetrahydrophenanthren-2-one?
7-hydroxy-4a-methyl-3,4,9,10-tetrahydrophenanthren-2-one;7-methoxy-4a-methyl-3,4,9,10-tetrahydrophenanthren-2-one has a molecular weight of 470.61 g/mol, XLogP of 6.07, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-4a-methyl-3,4,9,10-tetrahydrophenanthren-2-one;7-methoxy-4a-methyl-3,4,9,10-tetrahydrophenanthren-2-one is sourced from PubChem (CID 157082028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).