hexyl 2-[4-[3-(acetyloxymethyl)-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3-hydroxy-5-(4-nitrooxybutanoyloxy)phenyl]-2-methylpropanoate

C32H45NO10 — CID 118620202

IUPAChexyl 2-[4-[3-(acetyloxymethyl)-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3-hydroxy-5-(4-nitrooxybutanoyloxy)phenyl]-2-methylpropanoate
SMILESC=C(C)C1CCC(COC(C)=O)=CC1c1c(O)cc(C(C)(C)C(=O)OCCCCCC)cc1OC(=O)CCCO[N+](=O)[O-]
InChIInChI=1S/C32H45NO10/c1-7-8-9-10-15-40-31(37)32(5,6)24-18-27(35)30(28(19-24)43-29(36)12-11-16-42-33(38)39)26-17-23(20-41-22(4)34)13-14-25(26)21(2)3/h17-19,25-26,35H,2,7-16,20H2,1,3-6H3
InChIKeySEODTTFYDMIASH-UHFFFAOYSA-N
MW603.71 g/mol
LogP6.25
Rot. Bonds17

About hexyl 2-[4-[3-(acetyloxymethyl)-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3-hydroxy-5-(4-nitrooxybutanoyloxy)phenyl]-2-methylpropanoate

hexyl 2-[4-[3-(acetyloxymethyl)-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3-hydroxy-5-(4-nitrooxybutanoyloxy)phenyl]-2-methylpropanoate (PubChem CID 118620202) has the molecular formula C32H45NO10 and a molecular weight of 603.71 g/mol. Its IUPAC name is hexyl 2-[4-[3-(acetyloxymethyl)-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3-hydroxy-5-(4-nitrooxybutanoyloxy)phenyl]-2-methylpropanoate.

Molecular Properties

Compound Namehexyl 2-[4-[3-(acetyloxymethyl)-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3-hydroxy-5-(4-nitrooxybutanoyloxy)phenyl]-2-methylpropanoate
PubChem CID118620202
Molecular FormulaC32H45NO10
Molecular Weight603.71 g/mol
Exact Mass603.30
IUPAC Namehexyl 2-[4-[3-(acetyloxymethyl)-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3-hydroxy-5-(4-nitrooxybutanoyloxy)phenyl]-2-methylpropanoate
SMILESC=C(C)C1CCC(COC(C)=O)=CC1c1c(O)cc(C(C)(C)C(=O)OCCCCCC)cc1OC(=O)CCCO[N+](=O)[O-]
InChIInChI=1S/C32H45NO10/c1-7-8-9-10-15-40-31(37)32(5,6)24-18-27(35)30(28(19-24)43-29(36)12-11-16-42-33(38)39)26-17-23(20-41-22(4)34)13-14-25(26)21(2)3/h17-19,25-26,35H,2,7-16,20H2,1,3-6H3
InChIKeySEODTTFYDMIASH-UHFFFAOYSA-N
XLogP6.25
TPSA151.50 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.71
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[(3S,4S)-3-[2,6-dihydroxy-4-(2-methyl-4-nitrooxybutan-2-yl)phenyl]-4-prop-1-en-2-ylcyclohexen-1-yl]methyl acetate
CID 118620551
(E)-4-[3-hydroxy-5-[2-methyl-1-(4-nitrooxybutoxy)-1-oxopropan-2-yl]-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)phenoxy]-4-oxobut-2-enoic acid
CID 90376554
[(3R,4R)-3-[4-(8-bromo-2-methyloctan-2-yl)-2,6-dihydroxyphenyl]-4-prop-1-en-2-ylcyclohexen-1-yl]methyl acetate
CID 90128581
[(3S)-3-[4-(7-bromo-2-methylheptan-2-yl)-2,6-dihydroxyphenyl]-4-prop-1-en-2-ylcyclohexen-1-yl]methyl acetate
CID 144611255
4-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-(7-nitrooxyheptyl)phenoxy]-4-oxobutanoic acid
CID 118620213
[(3S,4S)-3-(2,6-dihydroxy-4-pentylphenyl)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl acetate
CID 118388857
[(3S)-3-[4-(6-bromo-2-methylhexan-2-yl)-2,6-dihydroxyphenyl]-4-prop-1-en-2-ylcyclohexen-1-yl]methyl acetate
CID 144611217
azane;[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 4-phosphonooxybutanoate
CID 175835061
pentyl 2-[4-[(1R,2S,5S)-6,6-dimethyl-4-(nitrooxymethyl)-2-bicyclo[3.1.1]hept-3-enyl]-3,5-dimethoxyphenyl]-2-methylpropanoate
CID 118620532
[2-[(1S,2S,5S)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3-hydroxy-5-(2-methyloctan-2-yl)phenyl] 4-nitrooxybutanoate
CID 118620235
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

Frequently Asked Questions

What is the IUPAC name of hexyl 2-[4-[3-(acetyloxymethyl)-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3-hydroxy-5-(4-nitrooxybutanoyloxy)phenyl]-2-methylpropanoate?
The IUPAC name of hexyl 2-[4-[3-(acetyloxymethyl)-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3-hydroxy-5-(4-nitrooxybutanoyloxy)phenyl]-2-methylpropanoate (CID 118620202) is hexyl 2-[4-[3-(acetyloxymethyl)-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3-hydroxy-5-(4-nitrooxybutanoyloxy)phenyl]-2-methylpropanoate.
What is the SMILES notation for hexyl 2-[4-[3-(acetyloxymethyl)-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3-hydroxy-5-(4-nitrooxybutanoyloxy)phenyl]-2-methylpropanoate?
The canonical SMILES for hexyl 2-[4-[3-(acetyloxymethyl)-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3-hydroxy-5-(4-nitrooxybutanoyloxy)phenyl]-2-methylpropanoate is C=C(C)C1CCC(COC(C)=O)=CC1c1c(O)cc(C(C)(C)C(=O)OCCCCCC)cc1OC(=O)CCCO[N+](=O)[O-].
What is the InChIKey of hexyl 2-[4-[3-(acetyloxymethyl)-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3-hydroxy-5-(4-nitrooxybutanoyloxy)phenyl]-2-methylpropanoate?
The InChIKey is SEODTTFYDMIASH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45NO10/c1-7-8-9-10-15-40-31(37)32(5,6)24-18-27(35)30(28(19-24)43-29(36)12-11-16-42-33(38)39)26-17-23(20-41-22(4)34)13-14-25(26)21(2)3/h17-19,25-26,35H,2,7-16,20H2,1,3-6H3.
What are the key properties of hexyl 2-[4-[3-(acetyloxymethyl)-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3-hydroxy-5-(4-nitrooxybutanoyloxy)phenyl]-2-methylpropanoate?
hexyl 2-[4-[3-(acetyloxymethyl)-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3-hydroxy-5-(4-nitrooxybutanoyloxy)phenyl]-2-methylpropanoate has a molecular weight of 603.71 g/mol, XLogP of 6.25, 17 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 2-[4-[3-(acetyloxymethyl)-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3-hydroxy-5-(4-nitrooxybutanoyloxy)phenyl]-2-methylpropanoate is sourced from PubChem (CID 118620202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).