9H-fluoren-9-ylmethyl N-[4-(4-acetyl-5-hydroxy-2-methylphenyl)-3,4-dihydroxybutyl]carbamate

C28H29NO6 — CID 171887189

IUPAC9H-fluoren-9-ylmethyl N-[4-(4-acetyl-5-hydroxy-2-methylphenyl)-3,4-dihydroxybutyl]carbamate
SMILESCC(=O)c1cc(C)c(C(O)C(O)CCNC(=O)OCC2c3ccccc3-c3ccccc32)cc1O
InChIInChI=1S/C28H29NO6/c1-16-13-23(17(2)30)26(32)14-22(16)27(33)25(31)11-12-29-28(34)35-15-24-20-9-5-3-7-18(20)19-8-4-6-10-21(19)24/h3-10,13-14,24-25,27,31-33H,11-12,15H2,1-2H3,(H,29,34)
InChIKeyNSGSWYVTPQSLDI-UHFFFAOYSA-N
MW475.54 g/mol
LogP4.23
Rot. Bonds8

About 9H-fluoren-9-ylmethyl N-[4-(4-acetyl-5-hydroxy-2-methylphenyl)-3,4-dihydroxybutyl]carbamate

9H-fluoren-9-ylmethyl N-[4-(4-acetyl-5-hydroxy-2-methylphenyl)-3,4-dihydroxybutyl]carbamate (PubChem CID 171887189) has the molecular formula C28H29NO6 and a molecular weight of 475.54 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[4-(4-acetyl-5-hydroxy-2-methylphenyl)-3,4-dihydroxybutyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[4-(4-acetyl-5-hydroxy-2-methylphenyl)-3,4-dihydroxybutyl]carbamate
PubChem CID171887189
Molecular FormulaC28H29NO6
Molecular Weight475.54 g/mol
Exact Mass475.20
IUPAC Name9H-fluoren-9-ylmethyl N-[4-(4-acetyl-5-hydroxy-2-methylphenyl)-3,4-dihydroxybutyl]carbamate
SMILESCC(=O)c1cc(C)c(C(O)C(O)CCNC(=O)OCC2c3ccccc3-c3ccccc32)cc1O
InChIInChI=1S/C28H29NO6/c1-16-13-23(17(2)30)26(32)14-22(16)27(33)25(31)11-12-29-28(34)35-15-24-20-9-5-3-7-18(20)19-8-4-6-10-21(19)24/h3-10,13-14,24-25,27,31-33H,11-12,15H2,1-2H3,(H,29,34)
InChIKeyNSGSWYVTPQSLDI-UHFFFAOYSA-N
XLogP4.23
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.54
LogP ≤ 54.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

9H-fluoren-9-ylmethyl N-[4-(4-amino-2,5-dimethylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171886687
9H-fluoren-9-ylmethyl N-[4-(5-bromo-2-methylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171887700
9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-(2-methylthiophen-3-yl)butyl]carbamate
CID 171886024
methyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]-2-hydroxybenzoate
CID 171887245
9H-fluoren-9-ylmethyl N-[4-(2-formyl-5-hydroxy-4-methoxyphenyl)-3,4-dihydroxybutyl]carbamate
CID 171887233
9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-(2,4,5-trifluorophenyl)butyl]carbamate
CID 171886450
9H-fluoren-9-ylmethyl N-[4-(2-fluorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171886050
9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-(4-methylphenyl)butyl]carbamate
CID 171886058
9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-(2-hydroxy-3-methoxyphenyl)butyl]carbamate
CID 171886502
9H-fluoren-9-ylmethyl N-[4-(2-cyano-5-methylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171886696
9H-fluoren-9-ylmethyl N-[4-(3,5-dimethoxyphenyl)-3,4-dihydroxybutyl]carbamate
CID 171886928
9H-fluoren-9-ylmethyl N-[4-(2-ethoxyphenyl)-3,4-dihydroxybutyl]carbamate
CID 171886565

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(4-acetyl-5-hydroxy-2-methylphenyl)-3,4-dihydroxybutyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(4-acetyl-5-hydroxy-2-methylphenyl)-3,4-dihydroxybutyl]carbamate (CID 171887189) is 9H-fluoren-9-ylmethyl N-[4-(4-acetyl-5-hydroxy-2-methylphenyl)-3,4-dihydroxybutyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[4-(4-acetyl-5-hydroxy-2-methylphenyl)-3,4-dihydroxybutyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[4-(4-acetyl-5-hydroxy-2-methylphenyl)-3,4-dihydroxybutyl]carbamate is CC(=O)c1cc(C)c(C(O)C(O)CCNC(=O)OCC2c3ccccc3-c3ccccc32)cc1O.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[4-(4-acetyl-5-hydroxy-2-methylphenyl)-3,4-dihydroxybutyl]carbamate?
The InChIKey is NSGSWYVTPQSLDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO6/c1-16-13-23(17(2)30)26(32)14-22(16)27(33)25(31)11-12-29-28(34)35-15-24-20-9-5-3-7-18(20)19-8-4-6-10-21(19)24/h3-10,13-14,24-25,27,31-33H,11-12,15H2,1-2H3,(H,29,34).
What are the key properties of 9H-fluoren-9-ylmethyl N-[4-(4-acetyl-5-hydroxy-2-methylphenyl)-3,4-dihydroxybutyl]carbamate?
9H-fluoren-9-ylmethyl N-[4-(4-acetyl-5-hydroxy-2-methylphenyl)-3,4-dihydroxybutyl]carbamate has a molecular weight of 475.54 g/mol, XLogP of 4.23, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[4-(4-acetyl-5-hydroxy-2-methylphenyl)-3,4-dihydroxybutyl]carbamate is sourced from PubChem (CID 171887189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).