5-benzyl-2-methoxy-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;2-benzyl-13-methoxytricyclo[9.4.0.02,7]pentadeca-1(11),6,12,14-tetraen-5-one

C42H44O4 — CID 157194306

IUPAC5-benzyl-2-methoxy-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;2-benzyl-13-methoxytricyclo[9.4.0.02,7]pentadeca-1(11),6,12,14-tetraen-5-one
SMILESCOc1ccc2c(c1)CCCC(=O)C2Cc1ccccc1.COc1ccc2c(c1)CCCC1=CC(=O)CCC12Cc1ccccc1
InChIInChI=1S/C23H24O2.C19H20O2/c1-25-21-10-11-22-18(14-21)8-5-9-19-15-20(24)12-13-23(19,22)16-17-6-3-2-4-7-17;1-21-16-10-11-17-15(13-16)8-5-9-19(20)18(17)12-14-6-3-2-4-7-14/h2-4,6-7,10-11,14-15H,5,8-9,12-13,16H2,1H3;2-4,6-7,10-11,13,18H,5,8-9,12H2,1H3
InChIKeyAQBHGAUOCWOLNF-UHFFFAOYSA-N
MW612.81 g/mol
LogP8.73
Rot. Bonds6

About 5-benzyl-2-methoxy-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;2-benzyl-13-methoxytricyclo[9.4.0.02,7]pentadeca-1(11),6,12,14-tetraen-5-one

5-benzyl-2-methoxy-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;2-benzyl-13-methoxytricyclo[9.4.0.02,7]pentadeca-1(11),6,12,14-tetraen-5-one (PubChem CID 157194306) has the molecular formula C42H44O4 and a molecular weight of 612.81 g/mol. Its IUPAC name is 5-benzyl-2-methoxy-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;2-benzyl-13-methoxytricyclo[9.4.0.02,7]pentadeca-1(11),6,12,14-tetraen-5-one.

Molecular Properties

Compound Name5-benzyl-2-methoxy-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;2-benzyl-13-methoxytricyclo[9.4.0.02,7]pentadeca-1(11),6,12,14-tetraen-5-one
PubChem CID157194306
Molecular FormulaC42H44O4
Molecular Weight612.81 g/mol
Exact Mass612.32
IUPAC Name5-benzyl-2-methoxy-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;2-benzyl-13-methoxytricyclo[9.4.0.02,7]pentadeca-1(11),6,12,14-tetraen-5-one
SMILESCOc1ccc2c(c1)CCCC(=O)C2Cc1ccccc1.COc1ccc2c(c1)CCCC1=CC(=O)CCC12Cc1ccccc1
InChIInChI=1S/C23H24O2.C19H20O2/c1-25-21-10-11-22-18(14-21)8-5-9-19-15-20(24)12-13-23(19,22)16-17-6-3-2-4-7-17;1-21-16-10-11-17-15(13-16)8-5-9-19(20)18(17)12-14-6-3-2-4-7-14/h2-4,6-7,10-11,14-15H,5,8-9,12-13,16H2,1H3;2-4,6-7,10-11,13,18H,5,8-9,12H2,1H3
InChIKeyAQBHGAUOCWOLNF-UHFFFAOYSA-N
XLogP8.73
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.81
LogP ≤ 58.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-benzyl-2-methoxy-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;2-benzyl-13-methoxytricyclo[9.4.0.02,7]pentadeca-1(11),6,12,14-tetraen-5-one with MolForge

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Related Compounds

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(4aR)-7-methoxy-4a-prop-2-enyl-3,4,9,10-tetrahydrophenanthren-2-one
CID 68835490
(1S,2R)-1-benzyl-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-amine
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1-benzyl-8-methoxy-1,2,4,5-tetrahydro-2-benzazepin-3-one
CID 70982269
(13R)-9-benzyl-3,16-dimethoxy-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-13-amine
CID 166832905
(1R,2S)-1-benzyl-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-amine
CID 118023139
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CID 101410052
1-ethyl-5-methoxy-1,3-dihydroinden-2-one
CID 14640419
7-methoxy-4-methyl-4-phenyl-2,3-dihydro-1H-naphthalene
CID 102291297
N-benzyl-7-methoxy-1,2,3,4-tetrahydronaphthalen-1-amine
CID 79240006
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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-2-methoxy-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;2-benzyl-13-methoxytricyclo[9.4.0.02,7]pentadeca-1(11),6,12,14-tetraen-5-one?
The IUPAC name of 5-benzyl-2-methoxy-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;2-benzyl-13-methoxytricyclo[9.4.0.02,7]pentadeca-1(11),6,12,14-tetraen-5-one (CID 157194306) is 5-benzyl-2-methoxy-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;2-benzyl-13-methoxytricyclo[9.4.0.02,7]pentadeca-1(11),6,12,14-tetraen-5-one.
What is the SMILES notation for 5-benzyl-2-methoxy-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;2-benzyl-13-methoxytricyclo[9.4.0.02,7]pentadeca-1(11),6,12,14-tetraen-5-one?
The canonical SMILES for 5-benzyl-2-methoxy-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;2-benzyl-13-methoxytricyclo[9.4.0.02,7]pentadeca-1(11),6,12,14-tetraen-5-one is COc1ccc2c(c1)CCCC(=O)C2Cc1ccccc1.COc1ccc2c(c1)CCCC1=CC(=O)CCC12Cc1ccccc1.
What is the InChIKey of 5-benzyl-2-methoxy-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;2-benzyl-13-methoxytricyclo[9.4.0.02,7]pentadeca-1(11),6,12,14-tetraen-5-one?
The InChIKey is AQBHGAUOCWOLNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24O2.C19H20O2/c1-25-21-10-11-22-18(14-21)8-5-9-19-15-20(24)12-13-23(19,22)16-17-6-3-2-4-7-17;1-21-16-10-11-17-15(13-16)8-5-9-19(20)18(17)12-14-6-3-2-4-7-14/h2-4,6-7,10-11,14-15H,5,8-9,12-13,16H2,1H3;2-4,6-7,10-11,13,18H,5,8-9,12H2,1H3.
What are the key properties of 5-benzyl-2-methoxy-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;2-benzyl-13-methoxytricyclo[9.4.0.02,7]pentadeca-1(11),6,12,14-tetraen-5-one?
5-benzyl-2-methoxy-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;2-benzyl-13-methoxytricyclo[9.4.0.02,7]pentadeca-1(11),6,12,14-tetraen-5-one has a molecular weight of 612.81 g/mol, XLogP of 8.73, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-2-methoxy-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;2-benzyl-13-methoxytricyclo[9.4.0.02,7]pentadeca-1(11),6,12,14-tetraen-5-one is sourced from PubChem (CID 157194306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).