[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] N-(oxomethylidene)carbamate

C23H29NO4 — CID 155448166

IUPAC[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] N-(oxomethylidene)carbamate
SMILESC=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1OC(=O)N=C=O
InChIInChI=1S/C23H29NO4/c1-5-6-7-8-17-12-20(26)22(21(13-17)28-23(27)24-14-25)19-11-16(4)9-10-18(19)15(2)3/h11-13,18-19,26H,2,5-10H2,1,3-4H3/t18-,19+/m0/s1
InChIKeyPCGSRHIZNBCHGA-RBUKOAKNSA-N
MW383.49 g/mol
LogP5.98
Rot. Bonds7

About [3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] N-(oxomethylidene)carbamate

[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] N-(oxomethylidene)carbamate (PubChem CID 155448166) has the molecular formula C23H29NO4 and a molecular weight of 383.49 g/mol. Its IUPAC name is [3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] N-(oxomethylidene)carbamate.

Molecular Properties

Compound Name[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] N-(oxomethylidene)carbamate
PubChem CID155448166
Molecular FormulaC23H29NO4
Molecular Weight383.49 g/mol
Exact Mass383.21
IUPAC Name[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] N-(oxomethylidene)carbamate
SMILESC=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1OC(=O)N=C=O
InChIInChI=1S/C23H29NO4/c1-5-6-7-8-17-12-20(26)22(21(13-17)28-23(27)24-14-25)19-11-16(4)9-10-18(19)15(2)3/h11-13,18-19,26H,2,5-10H2,1,3-4H3/t18-,19+/m0/s1
InChIKeyPCGSRHIZNBCHGA-RBUKOAKNSA-N
XLogP5.98
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.49
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-O-(3,5-dihydroxyphenyl) 2-O-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] oxalate
CID 172870163
[3-hydroxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] 2-hydroxypropanoate
CID 75603237
4-[3-hydroxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenoxy]-4-oxobutanoic acid
CID 165154282
[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] pentyl carbonate
CID 167605581
[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] N-(hydroxycarbamoyl)carbamate
CID 155448170
[3-acetyloxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] acetate
CID 15139512
3-(hydroxymethoxy)-2-[(1S,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenol
CID 165154320
[3-methoxycarbonyloxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] methyl carbonate
CID 74398908
ethyl 4-[[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]carbonylamino]butanoate
CID 177107781
azane;[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 4-phosphonooxybutanoate
CID 175835061
2-[3-hydroxy-2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]ethylcarbamic acid
CID 69189934
sodium [3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] sulfate
CID 175947452

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] N-(oxomethylidene)carbamate?
The IUPAC name of [3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] N-(oxomethylidene)carbamate (CID 155448166) is [3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] N-(oxomethylidene)carbamate.
What is the SMILES notation for [3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] N-(oxomethylidene)carbamate?
The canonical SMILES for [3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] N-(oxomethylidene)carbamate is C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1OC(=O)N=C=O.
What is the InChIKey of [3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] N-(oxomethylidene)carbamate?
The InChIKey is PCGSRHIZNBCHGA-RBUKOAKNSA-N. The full InChI is InChI=1S/C23H29NO4/c1-5-6-7-8-17-12-20(26)22(21(13-17)28-23(27)24-14-25)19-11-16(4)9-10-18(19)15(2)3/h11-13,18-19,26H,2,5-10H2,1,3-4H3/t18-,19+/m0/s1.
What are the key properties of [3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] N-(oxomethylidene)carbamate?
[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] N-(oxomethylidene)carbamate has a molecular weight of 383.49 g/mol, XLogP of 5.98, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] N-(oxomethylidene)carbamate is sourced from PubChem (CID 155448166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).