[(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl] N-ethylcarbamate;2-[[(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl]oxy]ethanol;2-[[(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl]oxy]-N-methylacetamide

C56H98N2O12 — CID 158868260

IUPAC[(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl] N-ethylcarbamate;2-[[(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl]oxy]ethanol;2-[[(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl]oxy]-N-methylacetamide
SMILESCCNC(=O)O[C@H]1[C@H](C)/C=C(/C)COCCCCC/C=C/[C@@H]1OC.CNC(=O)CO[C@H]1[C@H](C)/C=C(/C)COCCCCC/C=C/[C@@H]1OC.CO[C@H]1/C=C/CCCCCOC/C(C)=C\[C@@H](C)[C@@H]1OCCO
InChIInChI=1S/2C19H33NO4.C18H32O4/c1-15-12-16(2)19(24-14-18(21)20-3)17(22-4)10-8-6-5-7-9-11-23-13-15;1-5-20-19(21)24-18-16(3)13-15(2)14-23-12-10-8-6-7-9-11-17(18)22-4;1-15-13-16(2)18(22-12-10-19)17(20-3)9-7-5-4-6-8-11-21-14-15/h8,10,12,16-17,19H,5-7,9,11,13-14H2,1-4H3,(H,20,21);9,11,13,16-18H,5-8,10,12,14H2,1-4H3,(H,20,21);7,9,13,16-19H,4-6,8,10-12,14H2,1-3H3/b10-8+,15-12-;11-9+,15-13-;9-7+,15-13-/t16-,17+,19+;2*16-,17+,18+/m111/s1
InChIKeyJBNFBVSYIQTKSQ-ZRTLSMFESA-N
MW991.40 g/mol
LogP9.82
Rot. Bonds11

About [(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl] N-ethylcarbamate;2-[[(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl]oxy]ethanol;2-[[(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl]oxy]-N-methylacetamide

[(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl] N-ethylcarbamate;2-[[(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl]oxy]ethanol;2-[[(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl]oxy]-N-methylacetamide (PubChem CID 158868260) has the molecular formula C56H98N2O12 and a molecular weight of 991.40 g/mol. Its IUPAC name is [(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl] N-ethylcarbamate;2-[[(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl]oxy]ethanol;2-[[(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl]oxy]-N-methylacetamide.

Molecular Properties

Compound Name[(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl] N-ethylcarbamate;2-[[(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl]oxy]ethanol;2-[[(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl]oxy]-N-methylacetamide
PubChem CID158868260
Molecular FormulaC56H98N2O12
Molecular Weight991.40 g/mol
Exact Mass990.71
IUPAC Name[(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl] N-ethylcarbamate;2-[[(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl]oxy]ethanol;2-[[(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl]oxy]-N-methylacetamide
SMILESCCNC(=O)O[C@H]1[C@H](C)/C=C(/C)COCCCCC/C=C/[C@@H]1OC.CNC(=O)CO[C@H]1[C@H](C)/C=C(/C)COCCCCC/C=C/[C@@H]1OC.CO[C@H]1/C=C/CCCCCOC/C(C)=C\[C@@H](C)[C@@H]1OCCO
InChIInChI=1S/2C19H33NO4.C18H32O4/c1-15-12-16(2)19(24-14-18(21)20-3)17(22-4)10-8-6-5-7-9-11-23-13-15;1-5-20-19(21)24-18-16(3)13-15(2)14-23-12-10-8-6-7-9-11-17(18)22-4;1-15-13-16(2)18(22-12-10-19)17(20-3)9-7-5-4-6-8-11-21-14-15/h8,10,12,16-17,19H,5-7,9,11,13-14H2,1-4H3,(H,20,21);9,11,13,16-18H,5-8,10,12,14H2,1-4H3,(H,20,21);7,9,13,16-19H,4-6,8,10-12,14H2,1-3H3/b10-8+,15-12-;11-9+,15-13-;9-7+,15-13-/t16-,17+,19+;2*16-,17+,18+/m111/s1
InChIKeyJBNFBVSYIQTKSQ-ZRTLSMFESA-N
XLogP9.82
TPSA161.50 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500991.40
LogP ≤ 59.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl] N-ethylcarbamate;2-[[(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl]oxy]ethanol;2-[[(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl]oxy]-N-methylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl] N-ethylcarbamate;2-[[(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl]oxy]ethanol;2-[[(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl]oxy]-N-methylacetamide?
The IUPAC name of [(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl] N-ethylcarbamate;2-[[(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl]oxy]ethanol;2-[[(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl]oxy]-N-methylacetamide (CID 158868260) is [(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl] N-ethylcarbamate;2-[[(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl]oxy]ethanol;2-[[(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl]oxy]-N-methylacetamide.
What is the SMILES notation for [(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl] N-ethylcarbamate;2-[[(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl]oxy]ethanol;2-[[(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl]oxy]-N-methylacetamide?
The canonical SMILES for [(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl] N-ethylcarbamate;2-[[(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl]oxy]ethanol;2-[[(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl]oxy]-N-methylacetamide is CCNC(=O)O[C@H]1[C@H](C)/C=C(/C)COCCCCC/C=C/[C@@H]1OC.CNC(=O)CO[C@H]1[C@H](C)/C=C(/C)COCCCCC/C=C/[C@@H]1OC.CO[C@H]1/C=C/CCCCCOC/C(C)=C\[C@@H](C)[C@@H]1OCCO.
What is the InChIKey of [(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl] N-ethylcarbamate;2-[[(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl]oxy]ethanol;2-[[(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl]oxy]-N-methylacetamide?
The InChIKey is JBNFBVSYIQTKSQ-ZRTLSMFESA-N. The full InChI is InChI=1S/2C19H33NO4.C18H32O4/c1-15-12-16(2)19(24-14-18(21)20-3)17(22-4)10-8-6-5-7-9-11-23-13-15;1-5-20-19(21)24-18-16(3)13-15(2)14-23-12-10-8-6-7-9-11-17(18)22-4;1-15-13-16(2)18(22-12-10-19)17(20-3)9-7-5-4-6-8-11-21-14-15/h8,10,12,16-17,19H,5-7,9,11,13-14H2,1-4H3,(H,20,21);9,11,13,16-18H,5-8,10,12,14H2,1-4H3,(H,20,21);7,9,13,16-19H,4-6,8,10-12,14H2,1-3H3/b10-8+,15-12-;11-9+,15-13-;9-7+,15-13-/t16-,17+,19+;2*16-,17+,18+/m111/s1.
What are the key properties of [(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl] N-ethylcarbamate;2-[[(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl]oxy]ethanol;2-[[(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl]oxy]-N-methylacetamide?
[(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl] N-ethylcarbamate;2-[[(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl]oxy]ethanol;2-[[(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl]oxy]-N-methylacetamide has a molecular weight of 991.40 g/mol, XLogP of 9.82, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl] N-ethylcarbamate;2-[[(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl]oxy]ethanol;2-[[(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl]oxy]-N-methylacetamide is sourced from PubChem (CID 158868260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).