9H-fluoren-9-ylmethyl N-[4-(6-formyl-1,3-benzodioxol-5-yl)-3,4-dihydroxybutyl]carbamate

C27H25NO7 — CID 171887379

IUPAC9H-fluoren-9-ylmethyl N-[4-(6-formyl-1,3-benzodioxol-5-yl)-3,4-dihydroxybutyl]carbamate
SMILESO=Cc1cc2c(cc1C(O)C(O)CCNC(=O)OCC1c3ccccc3-c3ccccc31)OCO2
InChIInChI=1S/C27H25NO7/c29-13-16-11-24-25(35-15-34-24)12-21(16)26(31)23(30)9-10-28-27(32)33-14-22-19-7-3-1-5-17(19)18-6-2-4-8-20(18)22/h1-8,11-13,22-23,26,30-31H,9-10,14-15H2,(H,28,32)
InChIKeyMYOGAVSHIJVRFA-UHFFFAOYSA-N
MW475.50 g/mol
LogP3.55
Rot. Bonds8

About 9H-fluoren-9-ylmethyl N-[4-(6-formyl-1,3-benzodioxol-5-yl)-3,4-dihydroxybutyl]carbamate

9H-fluoren-9-ylmethyl N-[4-(6-formyl-1,3-benzodioxol-5-yl)-3,4-dihydroxybutyl]carbamate (PubChem CID 171887379) has the molecular formula C27H25NO7 and a molecular weight of 475.50 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[4-(6-formyl-1,3-benzodioxol-5-yl)-3,4-dihydroxybutyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[4-(6-formyl-1,3-benzodioxol-5-yl)-3,4-dihydroxybutyl]carbamate
PubChem CID171887379
Molecular FormulaC27H25NO7
Molecular Weight475.50 g/mol
Exact Mass475.16
IUPAC Name9H-fluoren-9-ylmethyl N-[4-(6-formyl-1,3-benzodioxol-5-yl)-3,4-dihydroxybutyl]carbamate
SMILESO=Cc1cc2c(cc1C(O)C(O)CCNC(=O)OCC1c3ccccc3-c3ccccc31)OCO2
InChIInChI=1S/C27H25NO7/c29-13-16-11-24-25(35-15-34-24)12-21(16)26(31)23(30)9-10-28-27(32)33-14-22-19-7-3-1-5-17(19)18-6-2-4-8-20(18)22/h1-8,11-13,22-23,26,30-31H,9-10,14-15H2,(H,28,32)
InChIKeyMYOGAVSHIJVRFA-UHFFFAOYSA-N
XLogP3.55
TPSA114.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.50
LogP ≤ 53.55
H-Bond Donors ≤ 53
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-[4-(2-formyl-5-hydroxy-4-methoxyphenyl)-3,4-dihydroxybutyl]carbamate
CID 171887233
9H-fluoren-9-ylmethyl N-[4-(5-chloro-3-formyl-2-hydroxyphenyl)-3,4-dihydroxybutyl]carbamate
CID 171886891
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
9H-fluoren-9-ylmethyl N-[4-(4-amino-2,5-dimethylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171886687
9H-fluoren-9-ylmethyl N-[4-(3-amino-6-chloropyridazin-4-yl)-3,4-dihydroxybutyl]carbamate
CID 171886431
9H-fluoren-9-ylmethyl N-[4-(5-bromo-2-methylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171887700
9H-fluoren-9-ylmethyl N-[4-(2-amino-4-chlorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171886334
9H-fluoren-9-ylmethyl N-[3-(4-chloro-2-formylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170834057

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(6-formyl-1,3-benzodioxol-5-yl)-3,4-dihydroxybutyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(6-formyl-1,3-benzodioxol-5-yl)-3,4-dihydroxybutyl]carbamate (CID 171887379) is 9H-fluoren-9-ylmethyl N-[4-(6-formyl-1,3-benzodioxol-5-yl)-3,4-dihydroxybutyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[4-(6-formyl-1,3-benzodioxol-5-yl)-3,4-dihydroxybutyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[4-(6-formyl-1,3-benzodioxol-5-yl)-3,4-dihydroxybutyl]carbamate is O=Cc1cc2c(cc1C(O)C(O)CCNC(=O)OCC1c3ccccc3-c3ccccc31)OCO2.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[4-(6-formyl-1,3-benzodioxol-5-yl)-3,4-dihydroxybutyl]carbamate?
The InChIKey is MYOGAVSHIJVRFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO7/c29-13-16-11-24-25(35-15-34-24)12-21(16)26(31)23(30)9-10-28-27(32)33-14-22-19-7-3-1-5-17(19)18-6-2-4-8-20(18)22/h1-8,11-13,22-23,26,30-31H,9-10,14-15H2,(H,28,32).
What are the key properties of 9H-fluoren-9-ylmethyl N-[4-(6-formyl-1,3-benzodioxol-5-yl)-3,4-dihydroxybutyl]carbamate?
9H-fluoren-9-ylmethyl N-[4-(6-formyl-1,3-benzodioxol-5-yl)-3,4-dihydroxybutyl]carbamate has a molecular weight of 475.50 g/mol, XLogP of 3.55, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[4-(6-formyl-1,3-benzodioxol-5-yl)-3,4-dihydroxybutyl]carbamate is sourced from PubChem (CID 171887379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).