6-methoxy-7-phosphanyloxy-3,4,4a,9,10,10a-hexahydro-2H-phenanthren-1-one

C15H19O3P — CID 59125897

IUPAC6-methoxy-7-phosphanyloxy-3,4,4a,9,10,10a-hexahydro-2H-phenanthren-1-one
SMILESCOc1cc2c(cc1OP)CCC1C(=O)CCCC21
InChIInChI=1S/C15H19O3P/c1-17-14-8-12-9(7-15(14)18-19)5-6-11-10(12)3-2-4-13(11)16/h7-8,10-11H,2-6,19H2,1H3
InChIKeyAVXUUBKJDVGDQO-UHFFFAOYSA-N
MW278.29 g/mol
LogP3.26
Rot. Bonds2

About 6-methoxy-7-phosphanyloxy-3,4,4a,9,10,10a-hexahydro-2H-phenanthren-1-one

6-methoxy-7-phosphanyloxy-3,4,4a,9,10,10a-hexahydro-2H-phenanthren-1-one (PubChem CID 59125897) has the molecular formula C15H19O3P and a molecular weight of 278.29 g/mol. Its IUPAC name is 6-methoxy-7-phosphanyloxy-3,4,4a,9,10,10a-hexahydro-2H-phenanthren-1-one.

Molecular Properties

Compound Name6-methoxy-7-phosphanyloxy-3,4,4a,9,10,10a-hexahydro-2H-phenanthren-1-one
PubChem CID59125897
Molecular FormulaC15H19O3P
Molecular Weight278.29 g/mol
Exact Mass278.11
IUPAC Name6-methoxy-7-phosphanyloxy-3,4,4a,9,10,10a-hexahydro-2H-phenanthren-1-one
SMILESCOc1cc2c(cc1OP)CCC1C(=O)CCCC21
InChIInChI=1S/C15H19O3P/c1-17-14-8-12-9(7-15(14)18-19)5-6-11-10(12)3-2-4-13(11)16/h7-8,10-11H,2-6,19H2,1H3
InChIKeyAVXUUBKJDVGDQO-UHFFFAOYSA-N
XLogP3.26
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.29
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid
CID 39098425
1-chloro-5,6-dimethoxy-2,3-dihydro-1H-indene
CID 82024117
(1R,2R)-2-fluoro-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-ol
CID 102581566
[(1R)-5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl]hydrazine
CID 124633928
[(8R,9S,13S)-3-acetyloxy-2-methoxy-13-methyl-6,7,8,9,11,12-hexahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 11326531
N-(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)propane-1-sulfonamide
CID 110399728
(2S)-2-(2,4,5-trimethoxyphenyl)cyclobutan-1-one
CID 125470187
3-(2,4,5-trimethoxyphenyl)cyclohexan-1-one
CID 83554775
2-[(1S,2S)-1-hydroxy-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]isoindole-1,3-dione
CID 101499245
(1S,2R)-2-(3,4-dimethoxyphenyl)-6,7-dimethoxy-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 62706576
1-[(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-4-methylpiperazine
CID 161491194
(2S)-2-[(2S)-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]cyclopentan-1-one
CID 125472195

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-7-phosphanyloxy-3,4,4a,9,10,10a-hexahydro-2H-phenanthren-1-one?
The IUPAC name of 6-methoxy-7-phosphanyloxy-3,4,4a,9,10,10a-hexahydro-2H-phenanthren-1-one (CID 59125897) is 6-methoxy-7-phosphanyloxy-3,4,4a,9,10,10a-hexahydro-2H-phenanthren-1-one.
What is the SMILES notation for 6-methoxy-7-phosphanyloxy-3,4,4a,9,10,10a-hexahydro-2H-phenanthren-1-one?
The canonical SMILES for 6-methoxy-7-phosphanyloxy-3,4,4a,9,10,10a-hexahydro-2H-phenanthren-1-one is COc1cc2c(cc1OP)CCC1C(=O)CCCC21.
What is the InChIKey of 6-methoxy-7-phosphanyloxy-3,4,4a,9,10,10a-hexahydro-2H-phenanthren-1-one?
The InChIKey is AVXUUBKJDVGDQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19O3P/c1-17-14-8-12-9(7-15(14)18-19)5-6-11-10(12)3-2-4-13(11)16/h7-8,10-11H,2-6,19H2,1H3.
What are the key properties of 6-methoxy-7-phosphanyloxy-3,4,4a,9,10,10a-hexahydro-2H-phenanthren-1-one?
6-methoxy-7-phosphanyloxy-3,4,4a,9,10,10a-hexahydro-2H-phenanthren-1-one has a molecular weight of 278.29 g/mol, XLogP of 3.26, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-7-phosphanyloxy-3,4,4a,9,10,10a-hexahydro-2H-phenanthren-1-one is sourced from PubChem (CID 59125897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).