4-O-(9H-fluoren-9-ylmethyl) 1-O-[(7S)-1,2,3-trimethoxy-5-(4-methoxy-3-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-7-yl] 2-(2-methylpropyl)butanedioate

C44H48O8 — CID 162086061

IUPAC4-O-(9H-fluoren-9-ylmethyl) 1-O-[(7S)-1,2,3-trimethoxy-5-(4-methoxy-3-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-7-yl] 2-(2-methylpropyl)butanedioate
SMILESCOc1ccc(C2=C[C@@H](OC(=O)C(CC(=O)OCC3c4ccccc4-c4ccccc43)CC(C)C)CCc3c2cc(OC)c(OC)c3OC)cc1C
InChIInChI=1S/C44H48O8/c1-26(2)20-29(22-41(45)51-25-38-33-14-10-8-12-31(33)32-13-9-11-15-34(32)38)44(46)52-30-17-18-35-37(24-40(48-5)43(50-7)42(35)49-6)36(23-30)28-16-19-39(47-4)27(3)21-28/h8-16,19,21,23-24,26,29-30,38H,17-18,20,22,25H2,1-7H3/t29?,30-/m0/s1
InChIKeyYGCOZTFSFNIRJI-ZSXSBBPPSA-N
MW704.86 g/mol
LogP8.73
Rot. Bonds13

About 4-O-(9H-fluoren-9-ylmethyl) 1-O-[(7S)-1,2,3-trimethoxy-5-(4-methoxy-3-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-7-yl] 2-(2-methylpropyl)butanedioate

4-O-(9H-fluoren-9-ylmethyl) 1-O-[(7S)-1,2,3-trimethoxy-5-(4-methoxy-3-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-7-yl] 2-(2-methylpropyl)butanedioate (PubChem CID 162086061) has the molecular formula C44H48O8 and a molecular weight of 704.86 g/mol. Its IUPAC name is 4-O-(9H-fluoren-9-ylmethyl) 1-O-[(7S)-1,2,3-trimethoxy-5-(4-methoxy-3-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-7-yl] 2-(2-methylpropyl)butanedioate.

Molecular Properties

Compound Name4-O-(9H-fluoren-9-ylmethyl) 1-O-[(7S)-1,2,3-trimethoxy-5-(4-methoxy-3-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-7-yl] 2-(2-methylpropyl)butanedioate
PubChem CID162086061
Molecular FormulaC44H48O8
Molecular Weight704.86 g/mol
Exact Mass704.33
IUPAC Name4-O-(9H-fluoren-9-ylmethyl) 1-O-[(7S)-1,2,3-trimethoxy-5-(4-methoxy-3-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-7-yl] 2-(2-methylpropyl)butanedioate
SMILESCOc1ccc(C2=C[C@@H](OC(=O)C(CC(=O)OCC3c4ccccc4-c4ccccc43)CC(C)C)CCc3c2cc(OC)c(OC)c3OC)cc1C
InChIInChI=1S/C44H48O8/c1-26(2)20-29(22-41(45)51-25-38-33-14-10-8-12-31(33)32-13-9-11-15-34(32)38)44(46)52-30-17-18-35-37(24-40(48-5)43(50-7)42(35)49-6)36(23-30)28-16-19-39(47-4)27(3)21-28/h8-16,19,21,23-24,26,29-30,38H,17-18,20,22,25H2,1-7H3/t29?,30-/m0/s1
InChIKeyYGCOZTFSFNIRJI-ZSXSBBPPSA-N
XLogP8.73
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.86
LogP ≤ 58.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-O-(9H-fluoren-9-ylmethyl) 1-O-[(7S)-1,2,3-trimethoxy-5-(4-methoxy-3-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-7-yl] 2-(2-methylpropyl)butanedioate with MolForge

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Related Compounds

2-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]-4-methylpentanoic acid
CID 58273355
2-methoxy-5-(1,2,3-trimethoxy-7-methyl-8,9-dihydro-7H-benzo[7]annulen-5-yl)aniline
CID 89416873
2-[(3-amino-2-hydroxy-4-phenylbutanoyl)amino]-N-[5-(3-amino-4-methoxyphenyl)-1,2,3-trimethoxy-8,9-dihydro-7H-benzo[7]annulen-7-yl]-4-methylpentanamide;2,2,2-trifluoroacetic acid
CID 71506379
4-O-(9H-fluoren-9-ylmethyl) 1-O-methyl (2R)-2-(sulfanylmethyl)butanedioate
CID 159838326
4-O-(9H-fluoren-9-ylmethyl) 1-O-methyl (2R)-2-(iodomethyl)butanedioate
CID 158828897
9H-fluoren-9-ylmethyl N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamate;2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]aniline
CID 22877917
1-O-[4-[(1E,6E)-7-[4-[(2R)-4-(9H-fluoren-9-ylmethoxy)-2-methyl-4-oxobutanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] 4-O-(9H-fluoren-9-ylmethyl) (2R)-2-methylbutanedioate
CID 159169559
9H-fluoren-9-ylmethyl N-[(2S)-1-(3-chloro-4-methoxyanilino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 2426822
9H-fluoren-9-ylmethyl 3-(4-methoxy-2,5-dimethylbenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171940697
9H-fluoren-9-ylmethyl 7-(4-methoxy-2,5-dimethylbenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171940716
5-[3-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-4-methoxyphenyl]-1,2,3-trimethoxy-8,9-dihydro-7H-benzo[7]annulen-7-ol
CID 71273415
9H-fluoren-9-ylmethyl 3-hydroxy-3-(4-methoxy-3-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171961413

Frequently Asked Questions

What is the IUPAC name of 4-O-(9H-fluoren-9-ylmethyl) 1-O-[(7S)-1,2,3-trimethoxy-5-(4-methoxy-3-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-7-yl] 2-(2-methylpropyl)butanedioate?
The IUPAC name of 4-O-(9H-fluoren-9-ylmethyl) 1-O-[(7S)-1,2,3-trimethoxy-5-(4-methoxy-3-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-7-yl] 2-(2-methylpropyl)butanedioate (CID 162086061) is 4-O-(9H-fluoren-9-ylmethyl) 1-O-[(7S)-1,2,3-trimethoxy-5-(4-methoxy-3-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-7-yl] 2-(2-methylpropyl)butanedioate.
What is the SMILES notation for 4-O-(9H-fluoren-9-ylmethyl) 1-O-[(7S)-1,2,3-trimethoxy-5-(4-methoxy-3-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-7-yl] 2-(2-methylpropyl)butanedioate?
The canonical SMILES for 4-O-(9H-fluoren-9-ylmethyl) 1-O-[(7S)-1,2,3-trimethoxy-5-(4-methoxy-3-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-7-yl] 2-(2-methylpropyl)butanedioate is COc1ccc(C2=C[C@@H](OC(=O)C(CC(=O)OCC3c4ccccc4-c4ccccc43)CC(C)C)CCc3c2cc(OC)c(OC)c3OC)cc1C.
What is the InChIKey of 4-O-(9H-fluoren-9-ylmethyl) 1-O-[(7S)-1,2,3-trimethoxy-5-(4-methoxy-3-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-7-yl] 2-(2-methylpropyl)butanedioate?
The InChIKey is YGCOZTFSFNIRJI-ZSXSBBPPSA-N. The full InChI is InChI=1S/C44H48O8/c1-26(2)20-29(22-41(45)51-25-38-33-14-10-8-12-31(33)32-13-9-11-15-34(32)38)44(46)52-30-17-18-35-37(24-40(48-5)43(50-7)42(35)49-6)36(23-30)28-16-19-39(47-4)27(3)21-28/h8-16,19,21,23-24,26,29-30,38H,17-18,20,22,25H2,1-7H3/t29?,30-/m0/s1.
What are the key properties of 4-O-(9H-fluoren-9-ylmethyl) 1-O-[(7S)-1,2,3-trimethoxy-5-(4-methoxy-3-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-7-yl] 2-(2-methylpropyl)butanedioate?
4-O-(9H-fluoren-9-ylmethyl) 1-O-[(7S)-1,2,3-trimethoxy-5-(4-methoxy-3-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-7-yl] 2-(2-methylpropyl)butanedioate has a molecular weight of 704.86 g/mol, XLogP of 8.73, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(9H-fluoren-9-ylmethyl) 1-O-[(7S)-1,2,3-trimethoxy-5-(4-methoxy-3-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-7-yl] 2-(2-methylpropyl)butanedioate is sourced from PubChem (CID 162086061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).