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

C27H27NO7 — CID 171887233

IUPAC9H-fluoren-9-ylmethyl N-[4-(2-formyl-5-hydroxy-4-methoxyphenyl)-3,4-dihydroxybutyl]carbamate
SMILESCOc1cc(C=O)c(C(O)C(O)CCNC(=O)OCC2c3ccccc3-c3ccccc32)cc1O
InChIInChI=1S/C27H27NO7/c1-34-25-12-16(14-29)21(13-24(25)31)26(32)23(30)10-11-28-27(33)35-15-22-19-8-4-2-6-17(19)18-7-3-5-9-20(18)22/h2-9,12-14,22-23,26,30-32H,10-11,15H2,1H3,(H,28,33)
InChIKeyIXAXWILDSHKMPM-UHFFFAOYSA-N
MW477.51 g/mol
LogP3.54
Rot. Bonds9

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

9H-fluoren-9-ylmethyl N-[4-(2-formyl-5-hydroxy-4-methoxyphenyl)-3,4-dihydroxybutyl]carbamate (PubChem CID 171887233) has the molecular formula C27H27NO7 and a molecular weight of 477.51 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[4-(2-formyl-5-hydroxy-4-methoxyphenyl)-3,4-dihydroxybutyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[4-(2-formyl-5-hydroxy-4-methoxyphenyl)-3,4-dihydroxybutyl]carbamate
PubChem CID171887233
Molecular FormulaC27H27NO7
Molecular Weight477.51 g/mol
Exact Mass477.18
IUPAC Name9H-fluoren-9-ylmethyl N-[4-(2-formyl-5-hydroxy-4-methoxyphenyl)-3,4-dihydroxybutyl]carbamate
SMILESCOc1cc(C=O)c(C(O)C(O)CCNC(=O)OCC2c3ccccc3-c3ccccc32)cc1O
InChIInChI=1S/C27H27NO7/c1-34-25-12-16(14-29)21(13-24(25)31)26(32)23(30)10-11-28-27(33)35-15-22-19-8-4-2-6-17(19)18-7-3-5-9-20(18)22/h2-9,12-14,22-23,26,30-32H,10-11,15H2,1H3,(H,28,33)
InChIKeyIXAXWILDSHKMPM-UHFFFAOYSA-N
XLogP3.54
TPSA125.32 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.51
LogP ≤ 53.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

9H-fluoren-9-ylmethyl N-[4-(2-formylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171886250
9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-(2-hydroxy-3-methoxyphenyl)butyl]carbamate
CID 171886502
9H-fluoren-9-ylmethyl N-[4-(6-formyl-1,3-benzodioxol-5-yl)-3,4-dihydroxybutyl]carbamate
CID 171887379
9H-fluoren-9-ylmethyl N-[4-(5-chloro-3-formyl-2-hydroxyphenyl)-3,4-dihydroxybutyl]carbamate
CID 171886891
9H-fluoren-9-ylmethyl N-[4-(4-bromo-2-methoxyphenyl)-3,4-dihydroxybutyl]carbamate
CID 171887754
9H-fluoren-9-ylmethyl N-[4-(4-acetyl-5-hydroxy-2-methylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171887189
9H-fluoren-9-ylmethyl N-[4-(2-ethoxyphenyl)-3,4-dihydroxybutyl]carbamate
CID 171886565
9H-fluoren-9-ylmethyl N-[4-(3,5-dimethoxyphenyl)-3,4-dihydroxybutyl]carbamate
CID 171886928
9H-fluoren-9-ylmethyl N-[4-(2-chloro-6-formylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171886536
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-[4-(3-formylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171886253

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(2-formyl-5-hydroxy-4-methoxyphenyl)-3,4-dihydroxybutyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(2-formyl-5-hydroxy-4-methoxyphenyl)-3,4-dihydroxybutyl]carbamate (CID 171887233) is 9H-fluoren-9-ylmethyl N-[4-(2-formyl-5-hydroxy-4-methoxyphenyl)-3,4-dihydroxybutyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[4-(2-formyl-5-hydroxy-4-methoxyphenyl)-3,4-dihydroxybutyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[4-(2-formyl-5-hydroxy-4-methoxyphenyl)-3,4-dihydroxybutyl]carbamate is COc1cc(C=O)c(C(O)C(O)CCNC(=O)OCC2c3ccccc3-c3ccccc32)cc1O.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[4-(2-formyl-5-hydroxy-4-methoxyphenyl)-3,4-dihydroxybutyl]carbamate?
The InChIKey is IXAXWILDSHKMPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO7/c1-34-25-12-16(14-29)21(13-24(25)31)26(32)23(30)10-11-28-27(33)35-15-22-19-8-4-2-6-17(19)18-7-3-5-9-20(18)22/h2-9,12-14,22-23,26,30-32H,10-11,15H2,1H3,(H,28,33).
What are the key properties of 9H-fluoren-9-ylmethyl N-[4-(2-formyl-5-hydroxy-4-methoxyphenyl)-3,4-dihydroxybutyl]carbamate?
9H-fluoren-9-ylmethyl N-[4-(2-formyl-5-hydroxy-4-methoxyphenyl)-3,4-dihydroxybutyl]carbamate has a molecular weight of 477.51 g/mol, XLogP of 3.54, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[4-(2-formyl-5-hydroxy-4-methoxyphenyl)-3,4-dihydroxybutyl]carbamate is sourced from PubChem (CID 171887233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).