octyl N-[(9R)-4-methyl-9H-xanthen-9-yl]carbamate

C23H29NO3 — CID 98547012

IUPACoctyl N-[(9R)-4-methyl-9H-xanthen-9-yl]carbamate
SMILESCCCCCCCCOC(=O)N[C@@H]1c2ccccc2Oc2c(C)cccc21
InChIInChI=1S/C23H29NO3/c1-3-4-5-6-7-10-16-26-23(25)24-21-18-13-8-9-15-20(18)27-22-17(2)12-11-14-19(21)22/h8-9,11-15,21H,3-7,10,16H2,1-2H3,(H,24,25)/t21-/m1/s1
InChIKeyZLBWIBWPIBMPOI-OAQYLSRUSA-N
MW367.49 g/mol
LogP6.28
Rot. Bonds8

About octyl N-[(9R)-4-methyl-9H-xanthen-9-yl]carbamate

octyl N-[(9R)-4-methyl-9H-xanthen-9-yl]carbamate (PubChem CID 98547012) has the molecular formula C23H29NO3 and a molecular weight of 367.49 g/mol. Its IUPAC name is octyl N-[(9R)-4-methyl-9H-xanthen-9-yl]carbamate.

Molecular Properties

Compound Nameoctyl N-[(9R)-4-methyl-9H-xanthen-9-yl]carbamate
PubChem CID98547012
Molecular FormulaC23H29NO3
Molecular Weight367.49 g/mol
Exact Mass367.21
IUPAC Nameoctyl N-[(9R)-4-methyl-9H-xanthen-9-yl]carbamate
SMILESCCCCCCCCOC(=O)N[C@@H]1c2ccccc2Oc2c(C)cccc21
InChIInChI=1S/C23H29NO3/c1-3-4-5-6-7-10-16-26-23(25)24-21-18-13-8-9-15-20(18)27-22-17(2)12-11-14-19(21)22/h8-9,11-15,21H,3-7,10,16H2,1-2H3,(H,24,25)/t21-/m1/s1
InChIKeyZLBWIBWPIBMPOI-OAQYLSRUSA-N
XLogP6.28
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.49
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

octadecyl N-(2,6-dimethylphenyl)carbamate
CID 10002058
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CID 164735760
pentyl N-(2,3-dimethylphenyl)carbamate
CID 67224128
pentyl N-phenoxycarbamate
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dodecyl N-phenylcarbamate
CID 521818
tridecyl 2-methylbenzoate
CID 530568
1-O-dodecyl 5-O-[(2-methylphenyl)methyl] pentanedioate
CID 91703338
dioctyl 1,3-benzodioxole-2,2-dicarboxylate
CID 139836518
pentyl N-(6,11-dihydro-5H-benzo[b][1]benzazepin-5-yl)carbamate
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henicosyl N-aminocarbamate
CID 174861039
octyl N-aminocarbamate
CID 129323256
1-O-decyl 4-O-(2-methylphenyl) butanedioate
CID 91702052

Frequently Asked Questions

What is the IUPAC name of octyl N-[(9R)-4-methyl-9H-xanthen-9-yl]carbamate?
The IUPAC name of octyl N-[(9R)-4-methyl-9H-xanthen-9-yl]carbamate (CID 98547012) is octyl N-[(9R)-4-methyl-9H-xanthen-9-yl]carbamate.
What is the SMILES notation for octyl N-[(9R)-4-methyl-9H-xanthen-9-yl]carbamate?
The canonical SMILES for octyl N-[(9R)-4-methyl-9H-xanthen-9-yl]carbamate is CCCCCCCCOC(=O)N[C@@H]1c2ccccc2Oc2c(C)cccc21.
What is the InChIKey of octyl N-[(9R)-4-methyl-9H-xanthen-9-yl]carbamate?
The InChIKey is ZLBWIBWPIBMPOI-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H29NO3/c1-3-4-5-6-7-10-16-26-23(25)24-21-18-13-8-9-15-20(18)27-22-17(2)12-11-14-19(21)22/h8-9,11-15,21H,3-7,10,16H2,1-2H3,(H,24,25)/t21-/m1/s1.
What are the key properties of octyl N-[(9R)-4-methyl-9H-xanthen-9-yl]carbamate?
octyl N-[(9R)-4-methyl-9H-xanthen-9-yl]carbamate has a molecular weight of 367.49 g/mol, XLogP of 6.28, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octyl N-[(9R)-4-methyl-9H-xanthen-9-yl]carbamate is sourced from PubChem (CID 98547012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).