cyclohexylmethyl N-(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)carbamate

C28H35NO7 — CID 53374025

IUPACcyclohexylmethyl N-(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)carbamate
SMILESCOc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1C(NC(=O)OCC1CCCCC1)CC2
InChIInChI=1S/C28H35NO7/c1-32-23-13-11-19-20(15-22(23)30)21(29-28(31)36-16-17-8-6-5-7-9-17)12-10-18-14-24(33-2)26(34-3)27(35-4)25(18)19/h11,13-15,17,21H,5-10,12,16H2,1-4H3,(H,29,31)
InChIKeyUDLIBDAYCZUVKA-UHFFFAOYSA-N
MW497.59 g/mol
LogP5.04
Rot. Bonds7

About cyclohexylmethyl N-(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)carbamate

cyclohexylmethyl N-(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)carbamate (PubChem CID 53374025) has the molecular formula C28H35NO7 and a molecular weight of 497.59 g/mol. Its IUPAC name is cyclohexylmethyl N-(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)carbamate.

Molecular Properties

Compound Namecyclohexylmethyl N-(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)carbamate
PubChem CID53374025
Molecular FormulaC28H35NO7
Molecular Weight497.59 g/mol
Exact Mass497.24
IUPAC Namecyclohexylmethyl N-(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)carbamate
SMILESCOc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1C(NC(=O)OCC1CCCCC1)CC2
InChIInChI=1S/C28H35NO7/c1-32-23-13-11-19-20(15-22(23)30)21(29-28(31)36-16-17-8-6-5-7-9-17)12-10-18-14-24(33-2)26(34-3)27(35-4)25(18)19/h11,13-15,17,21H,5-10,12,16H2,1-4H3,(H,29,31)
InChIKeyUDLIBDAYCZUVKA-UHFFFAOYSA-N
XLogP5.04
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.59
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of cyclohexylmethyl N-(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)carbamate?
The IUPAC name of cyclohexylmethyl N-(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)carbamate (CID 53374025) is cyclohexylmethyl N-(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)carbamate.
What is the SMILES notation for cyclohexylmethyl N-(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)carbamate?
The canonical SMILES for cyclohexylmethyl N-(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)carbamate is COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1C(NC(=O)OCC1CCCCC1)CC2.
What is the InChIKey of cyclohexylmethyl N-(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)carbamate?
The InChIKey is UDLIBDAYCZUVKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35NO7/c1-32-23-13-11-19-20(15-22(23)30)21(29-28(31)36-16-17-8-6-5-7-9-17)12-10-18-14-24(33-2)26(34-3)27(35-4)25(18)19/h11,13-15,17,21H,5-10,12,16H2,1-4H3,(H,29,31).
What are the key properties of cyclohexylmethyl N-(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)carbamate?
cyclohexylmethyl N-(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)carbamate has a molecular weight of 497.59 g/mol, XLogP of 5.04, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylmethyl N-(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)carbamate is sourced from PubChem (CID 53374025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).