(3E,5E)-6-(3,5-dimethoxyoxan-2-yl)-1-[2-(3-methoxypentan-2-yl)cyclopropyl]-2-methylhepta-3,5-dien-1-ol;methanol;(3E,5E)-1-[(3R)-2-(3-methoxypentan-2-yl)-3-methylcyclopropyl]-2-methyl-6-(3,5,6-trimethoxyoxan-2-yl)hepta-3,5-dien-1-ol

C53H100O14 — CID 145368472

About (3E,5E)-6-(3,5-dimethoxyoxan-2-yl)-1-[2-(3-methoxypentan-2-yl)cyclopropyl]-2-methylhepta-3,5-dien-1-ol;methanol;(3E,5E)-1-[(3R)-2-(3-methoxypentan-2-yl)-3-methylcyclopropyl]-2-methyl-6-(3,5,6-trimethoxyoxan-2-yl)hepta-3,5-dien-1-ol

(3E,5E)-6-(3,5-dimethoxyoxan-2-yl)-1-[2-(3-methoxypentan-2-yl)cyclopropyl]-2-methylhepta-3,5-dien-1-ol;methanol;(3E,5E)-1-[(3R)-2-(3-methoxypentan-2-yl)-3-methylcyclopropyl]-2-methyl-6-(3,5,6-trimethoxyoxan-2-yl)hepta-3,5-dien-1-ol (PubChem CID 145368472) has the molecular formula C53H100O14 and a molecular weight of 961.37 g/mol. Its IUPAC name is (3E,5E)-6-(3,5-dimethoxyoxan-2-yl)-1-[2-(3-methoxypentan-2-yl)cyclopropyl]-2-methylhepta-3,5-dien-1-ol;methanol;(3E,5E)-1-[(3R)-2-(3-methoxypentan-2-yl)-3-methylcyclopropyl]-2-methyl-6-(3,5,6-trimethoxyoxan-2-yl)hepta-3,5-dien-1-ol.

Molecular Properties

• Compound Name: (3E,5E)-6-(3,5-dimethoxyoxan-2-yl)-1-[2-(3-methoxypentan-2-yl)cyclopropyl]-2-methylhepta-3,5-dien-1-ol;methanol;(3E,5E)-1-[(3R)-2-(3-methoxypentan-2-yl)-3-methylcyclopropyl]-2-methyl-6-(3,5,6-trimethoxyoxan-2-yl)hepta-3,5-dien-1-ol
• PubChem CID: 145368472
• Molecular Formula: C53H100O14
• Molecular Weight: 961.37 g/mol
• Exact Mass: 960.71
• IUPAC Name: (3E,5E)-6-(3,5-dimethoxyoxan-2-yl)-1-[2-(3-methoxypentan-2-yl)cyclopropyl]-2-methylhepta-3,5-dien-1-ol;methanol;(3E,5E)-1-[(3R)-2-(3-methoxypentan-2-yl)-3-methylcyclopropyl]-2-methyl-6-(3,5,6-trimethoxyoxan-2-yl)hepta-3,5-dien-1-ol
• SMILES: CCC(OC)C(C)C1C(C(O)C(C)/C=C/C=C(\C)C2OC(OC)C(OC)CC2OC)[C@@H]1C.CCC(OC)C(C)C1CC1C(O)C(C)/C=C/C=C(\C)C1OCC(OC)CC1OC.CO.CO.CO
• InChI: InChI=1S/C26H46O6.C24H42O5.3CH4O/c1-10-19(28-6)17(4)22-18(5)23(22)24(27)15(2)12-11-13-16(3)25-20(29-7)14-21(30-8)26(31-9)32-25;1-8-21(27-6)17(4)19-13-20(19)23(25)15(2)10-9-11-16(3)24-22(28-7)12-18(26-5)14-29-24;3*1-2/h11-13,15,17-27H,10,14H2,1-9H3;9-11,15,17-25H,8,12-14H2,1-7H3;3*2H,1H3/b12-11+,16-13+;10-9+,16-11+;;;/t15?,17?,18-,19?,20?,21?,22?,23?,24?,25?,26?;;;;/m1..../s1
• InChIKey: JUENONQXEQPGOM-OKBMXXOPSA-N
• XLogP: 7.05
• TPSA: 184.22 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 23
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	961.37
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-6-(3,5-dimethoxyoxan-2-yl)-1-[2-(3-methoxypentan-2-yl)cyclopropyl]-2-methylhepta-3,5-dien-1-ol;methanol;(3E,5E)-1-[(3R)-2-(3-methoxypentan-2-yl)-3-methylcyclopropyl]-2-methyl-6-(3,5,6-trimethoxyoxan-2-yl)hepta-3,5-dien-1-ol?

The IUPAC name of (3E,5E)-6-(3,5-dimethoxyoxan-2-yl)-1-[2-(3-methoxypentan-2-yl)cyclopropyl]-2-methylhepta-3,5-dien-1-ol;methanol;(3E,5E)-1-[(3R)-2-(3-methoxypentan-2-yl)-3-methylcyclopropyl]-2-methyl-6-(3,5,6-trimethoxyoxan-2-yl)hepta-3,5-dien-1-ol (CID 145368472) is (3E,5E)-6-(3,5-dimethoxyoxan-2-yl)-1-[2-(3-methoxypentan-2-yl)cyclopropyl]-2-methylhepta-3,5-dien-1-ol;methanol;(3E,5E)-1-[(3R)-2-(3-methoxypentan-2-yl)-3-methylcyclopropyl]-2-methyl-6-(3,5,6-trimethoxyoxan-2-yl)hepta-3,5-dien-1-ol.

What is the SMILES notation for (3E,5E)-6-(3,5-dimethoxyoxan-2-yl)-1-[2-(3-methoxypentan-2-yl)cyclopropyl]-2-methylhepta-3,5-dien-1-ol;methanol;(3E,5E)-1-[(3R)-2-(3-methoxypentan-2-yl)-3-methylcyclopropyl]-2-methyl-6-(3,5,6-trimethoxyoxan-2-yl)hepta-3,5-dien-1-ol?

The canonical SMILES for (3E,5E)-6-(3,5-dimethoxyoxan-2-yl)-1-[2-(3-methoxypentan-2-yl)cyclopropyl]-2-methylhepta-3,5-dien-1-ol;methanol;(3E,5E)-1-[(3R)-2-(3-methoxypentan-2-yl)-3-methylcyclopropyl]-2-methyl-6-(3,5,6-trimethoxyoxan-2-yl)hepta-3,5-dien-1-ol is CCC(OC)C(C)C1C(C(O)C(C)/C=C/C=C(\C)C2OC(OC)C(OC)CC2OC)[C@@H]1C.CCC(OC)C(C)C1CC1C(O)C(C)/C=C/C=C(\C)C1OCC(OC)CC1OC.CO.CO.CO.

What is the InChIKey of (3E,5E)-6-(3,5-dimethoxyoxan-2-yl)-1-[2-(3-methoxypentan-2-yl)cyclopropyl]-2-methylhepta-3,5-dien-1-ol;methanol;(3E,5E)-1-[(3R)-2-(3-methoxypentan-2-yl)-3-methylcyclopropyl]-2-methyl-6-(3,5,6-trimethoxyoxan-2-yl)hepta-3,5-dien-1-ol?

The InChIKey is JUENONQXEQPGOM-OKBMXXOPSA-N. The full InChI is InChI=1S/C26H46O6.C24H42O5.3CH4O/c1-10-19(28-6)17(4)22-18(5)23(22)24(27)15(2)12-11-13-16(3)25-20(29-7)14-21(30-8)26(31-9)32-25;1-8-21(27-6)17(4)19-13-20(19)23(25)15(2)10-9-11-16(3)24-22(28-7)12-18(26-5)14-29-24;3*1-2/h11-13,15,17-27H,10,14H2,1-9H3;9-11,15,17-25H,8,12-14H2,1-7H3;3*2H,1H3/b12-11+,16-13+;10-9+,16-11+;;;/t15?,17?,18-,19?,20?,21?,22?,23?,24?,25?,26?;;;;/m1..../s1.

What are the key properties of (3E,5E)-6-(3,5-dimethoxyoxan-2-yl)-1-[2-(3-methoxypentan-2-yl)cyclopropyl]-2-methylhepta-3,5-dien-1-ol;methanol;(3E,5E)-1-[(3R)-2-(3-methoxypentan-2-yl)-3-methylcyclopropyl]-2-methyl-6-(3,5,6-trimethoxyoxan-2-yl)hepta-3,5-dien-1-ol?

(3E,5E)-6-(3,5-dimethoxyoxan-2-yl)-1-[2-(3-methoxypentan-2-yl)cyclopropyl]-2-methylhepta-3,5-dien-1-ol;methanol;(3E,5E)-1-[(3R)-2-(3-methoxypentan-2-yl)-3-methylcyclopropyl]-2-methyl-6-(3,5,6-trimethoxyoxan-2-yl)hepta-3,5-dien-1-ol has a molecular weight of 961.37 g/mol, XLogP of 7.05, 23 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3E,5E)-6-(3,5-dimethoxyoxan-2-yl)-1-[2-(3-methoxypentan-2-yl)cyclopropyl]-2-methylhepta-3,5-dien-1-ol;methanol;(3E,5E)-1-[(3R)-2-(3-methoxypentan-2-yl)-3-methylcyclopropyl]-2-methyl-6-(3,5,6-trimethoxyoxan-2-yl)hepta-3,5-dien-1-ol is sourced from PubChem (CID 145368472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).