benzyl N-[(3aS,7aS)-6-[methyl(phenylmethoxycarbonyl)amino]-1',1'-bis[(9Z,12Z)-octadeca-9,12-dienyl]spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,4'-cyclohexane]-5-yl]-N-methylcarbamate

C66H102N2O6 — CID 130459319

IUPACbenzyl N-[(3aS,7aS)-6-[methyl(phenylmethoxycarbonyl)amino]-1',1'-bis[(9Z,12Z)-octadeca-9,12-dienyl]spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,4'-cyclohexane]-5-yl]-N-methylcarbamate
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)CCC2(CC1)O[C@H]1CC(N(C)C(=O)OCc3ccccc3)C(N(C)C(=O)OCc3ccccc3)C[C@@H]1O2
InChIInChI=1S/C66H102N2O6/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41-47-65(48-42-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)49-51-66(52-50-65)73-61-53-59(67(3)63(69)71-55-57-43-37-35-38-44-57)60(54-62(61)74-66)68(4)64(70)72-56-58-45-39-36-40-46-58/h13-16,19-22,35-40,43-46,59-62H,5-12,17-18,23-34,41-42,47-56H2,1-4H3/b15-13-,16-14-,21-19-,22-20-/t59?,60?,61-,62-/m0/s1
InChIKeyJJBVZTALJGUIBJ-ROKIUZGBSA-N
MW1019.55 g/mol
LogP18.50
Rot. Bonds36

About benzyl N-[(3aS,7aS)-6-[methyl(phenylmethoxycarbonyl)amino]-1',1'-bis[(9Z,12Z)-octadeca-9,12-dienyl]spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,4'-cyclohexane]-5-yl]-N-methylcarbamate

benzyl N-[(3aS,7aS)-6-[methyl(phenylmethoxycarbonyl)amino]-1',1'-bis[(9Z,12Z)-octadeca-9,12-dienyl]spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,4'-cyclohexane]-5-yl]-N-methylcarbamate (PubChem CID 130459319) has the molecular formula C66H102N2O6 and a molecular weight of 1019.55 g/mol. Its IUPAC name is benzyl N-[(3aS,7aS)-6-[methyl(phenylmethoxycarbonyl)amino]-1',1'-bis[(9Z,12Z)-octadeca-9,12-dienyl]spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,4'-cyclohexane]-5-yl]-N-methylcarbamate.

Molecular Properties

Compound Namebenzyl N-[(3aS,7aS)-6-[methyl(phenylmethoxycarbonyl)amino]-1',1'-bis[(9Z,12Z)-octadeca-9,12-dienyl]spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,4'-cyclohexane]-5-yl]-N-methylcarbamate
PubChem CID130459319
Molecular FormulaC66H102N2O6
Molecular Weight1019.55 g/mol
Exact Mass1018.77
IUPAC Namebenzyl N-[(3aS,7aS)-6-[methyl(phenylmethoxycarbonyl)amino]-1',1'-bis[(9Z,12Z)-octadeca-9,12-dienyl]spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,4'-cyclohexane]-5-yl]-N-methylcarbamate
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)CCC2(CC1)O[C@H]1CC(N(C)C(=O)OCc3ccccc3)C(N(C)C(=O)OCc3ccccc3)C[C@@H]1O2
InChIInChI=1S/C66H102N2O6/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41-47-65(48-42-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)49-51-66(52-50-65)73-61-53-59(67(3)63(69)71-55-57-43-37-35-38-44-57)60(54-62(61)74-66)68(4)64(70)72-56-58-45-39-36-40-46-58/h13-16,19-22,35-40,43-46,59-62H,5-12,17-18,23-34,41-42,47-56H2,1-4H3/b15-13-,16-14-,21-19-,22-20-/t59?,60?,61-,62-/m0/s1
InChIKeyJJBVZTALJGUIBJ-ROKIUZGBSA-N
XLogP18.50
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds36
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001019.55
LogP ≤ 518.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze benzyl N-[(3aS,7aS)-6-[methyl(phenylmethoxycarbonyl)amino]-1',1'-bis[(9Z,12Z)-octadeca-9,12-dienyl]spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,4'-cyclohexane]-5-yl]-N-methylcarbamate with MolForge

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Related Compounds

benzyl 3-[(4S)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]propanoate
CID 58069647
(3aS,6aS)-5-methyl-1',1'-bis[(9Z,12Z)-octadeca-9,12-dienyl]spiro[3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-2,4'-cyclohexane]
CID 58069640
benzyl (9Z,12Z)-octadeca-9,12-dienoate
CID 5368290
bis((3aR,5S,6R,7aS)-5,6-dimethyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole);benzyl acetate;(1R,2S,4R,5S)-4,5-diaminocyclohexane-1,2-diol;bis(N,N-diethylethanamine);(1S,2R,4S,5R)-4,5-dimethylcyclohexane-1,2-diol;(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-one
CID 160916563
bis((3aR,6aS)-5-methyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole);benzyl acetate;benzyl N-cyclopent-3-en-1-yl-N-methylcarbamate;bis(benzyl N-[(3R,4S)-3,4-dihydroxycyclopentyl]-N-methylcarbamate);tert-butyl N-cyclopent-3-en-1-ylcarbamate;N,N-diethylethanamine;(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-one;N-methylcyclopent-3-en-1-amine
CID 159557754
bis((3aS,6aS)-2-[(9Z,12Z)-octadeca-9,12-dienyl]-2-[(Z)-octadec-9-enyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole);benzyl 2,5-dihydropyrrole-1-carboxylate;benzyl (3S,4S)-3,4-dihydroxypyrrolidine-1-carboxylate;(6Z,9Z,28Z)-heptatriaconta-6,9,28-trien-19-one
CID 158074316
benzyl N-[(3S)-3,4-dihydroxycyclopentyl]-N-methylcarbamate
CID 144529181
benzyl N-(6-hydroxy-2,2-dimethyl-1,3-dioxepan-5-yl)-N-methylcarbamate
CID 90917833
(3aR,6aR)-5-methyl-1',1'-bis[(9Z,12Z)-octadeca-9,12-dienyl]spiro[3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-2,3'-cyclopentane]
CID 58069735
benzyl N-[(E,2R,3S)-3-hydroxydodec-5-en-2-yl]-N-(phenylmethoxycarbonylamino)carbamate
CID 138975754
methyl (2R)-2-(phenylmethoxycarbonylamino)-3-[(E)-tridec-2-enyl]sulfanylpropanoate
CID 102264328
benzyl 1-butylcyclohex-3-ene-1-carboxylate
CID 67113420

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(3aS,7aS)-6-[methyl(phenylmethoxycarbonyl)amino]-1',1'-bis[(9Z,12Z)-octadeca-9,12-dienyl]spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,4'-cyclohexane]-5-yl]-N-methylcarbamate?
The IUPAC name of benzyl N-[(3aS,7aS)-6-[methyl(phenylmethoxycarbonyl)amino]-1',1'-bis[(9Z,12Z)-octadeca-9,12-dienyl]spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,4'-cyclohexane]-5-yl]-N-methylcarbamate (CID 130459319) is benzyl N-[(3aS,7aS)-6-[methyl(phenylmethoxycarbonyl)amino]-1',1'-bis[(9Z,12Z)-octadeca-9,12-dienyl]spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,4'-cyclohexane]-5-yl]-N-methylcarbamate.
What is the SMILES notation for benzyl N-[(3aS,7aS)-6-[methyl(phenylmethoxycarbonyl)amino]-1',1'-bis[(9Z,12Z)-octadeca-9,12-dienyl]spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,4'-cyclohexane]-5-yl]-N-methylcarbamate?
The canonical SMILES for benzyl N-[(3aS,7aS)-6-[methyl(phenylmethoxycarbonyl)amino]-1',1'-bis[(9Z,12Z)-octadeca-9,12-dienyl]spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,4'-cyclohexane]-5-yl]-N-methylcarbamate is CCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)CCC2(CC1)O[C@H]1CC(N(C)C(=O)OCc3ccccc3)C(N(C)C(=O)OCc3ccccc3)C[C@@H]1O2.
What is the InChIKey of benzyl N-[(3aS,7aS)-6-[methyl(phenylmethoxycarbonyl)amino]-1',1'-bis[(9Z,12Z)-octadeca-9,12-dienyl]spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,4'-cyclohexane]-5-yl]-N-methylcarbamate?
The InChIKey is JJBVZTALJGUIBJ-ROKIUZGBSA-N. The full InChI is InChI=1S/C66H102N2O6/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41-47-65(48-42-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)49-51-66(52-50-65)73-61-53-59(67(3)63(69)71-55-57-43-37-35-38-44-57)60(54-62(61)74-66)68(4)64(70)72-56-58-45-39-36-40-46-58/h13-16,19-22,35-40,43-46,59-62H,5-12,17-18,23-34,41-42,47-56H2,1-4H3/b15-13-,16-14-,21-19-,22-20-/t59?,60?,61-,62-/m0/s1.
What are the key properties of benzyl N-[(3aS,7aS)-6-[methyl(phenylmethoxycarbonyl)amino]-1',1'-bis[(9Z,12Z)-octadeca-9,12-dienyl]spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,4'-cyclohexane]-5-yl]-N-methylcarbamate?
benzyl N-[(3aS,7aS)-6-[methyl(phenylmethoxycarbonyl)amino]-1',1'-bis[(9Z,12Z)-octadeca-9,12-dienyl]spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,4'-cyclohexane]-5-yl]-N-methylcarbamate has a molecular weight of 1019.55 g/mol, XLogP of 18.50, 36 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(3aS,7aS)-6-[methyl(phenylmethoxycarbonyl)amino]-1',1'-bis[(9Z,12Z)-octadeca-9,12-dienyl]spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,4'-cyclohexane]-5-yl]-N-methylcarbamate is sourced from PubChem (CID 130459319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).