(3E,5E)-8,10,11-trimethoxy-1-[2-(3-methoxypentan-2-yl)cyclopropyl]-6-methylundeca-3,5-diene-1,11-diol

C24H44O6 — CID 145368442

IUPAC(3E,5E)-8,10,11-trimethoxy-1-[2-(3-methoxypentan-2-yl)cyclopropyl]-6-methylundeca-3,5-diene-1,11-diol
SMILESCCC(OC)C(C)C1CC1C(O)C/C=C/C=C(\C)CC(CC(OC)C(O)OC)OC
InChIInChI=1S/C24H44O6/c1-8-22(28-5)17(3)19-15-20(19)21(25)12-10-9-11-16(2)13-18(27-4)14-23(29-6)24(26)30-7/h9-11,17-26H,8,12-15H2,1-7H3/b10-9+,16-11+
InChIKeyCHQWNGQPMRQSKW-AKYRVGECSA-N
MW428.61 g/mol
LogP3.71
Rot. Bonds16

About (3E,5E)-8,10,11-trimethoxy-1-[2-(3-methoxypentan-2-yl)cyclopropyl]-6-methylundeca-3,5-diene-1,11-diol

(3E,5E)-8,10,11-trimethoxy-1-[2-(3-methoxypentan-2-yl)cyclopropyl]-6-methylundeca-3,5-diene-1,11-diol (PubChem CID 145368442) has the molecular formula C24H44O6 and a molecular weight of 428.61 g/mol. Its IUPAC name is (3E,5E)-8,10,11-trimethoxy-1-[2-(3-methoxypentan-2-yl)cyclopropyl]-6-methylundeca-3,5-diene-1,11-diol.

Molecular Properties

Compound Name(3E,5E)-8,10,11-trimethoxy-1-[2-(3-methoxypentan-2-yl)cyclopropyl]-6-methylundeca-3,5-diene-1,11-diol
PubChem CID145368442
Molecular FormulaC24H44O6
Molecular Weight428.61 g/mol
Exact Mass428.31
IUPAC Name(3E,5E)-8,10,11-trimethoxy-1-[2-(3-methoxypentan-2-yl)cyclopropyl]-6-methylundeca-3,5-diene-1,11-diol
SMILESCCC(OC)C(C)C1CC1C(O)C/C=C/C=C(\C)CC(CC(OC)C(O)OC)OC
InChIInChI=1S/C24H44O6/c1-8-22(28-5)17(3)19-15-20(19)21(25)12-10-9-11-16(2)13-18(27-4)14-23(29-6)24(26)30-7/h9-11,17-26H,8,12-15H2,1-7H3/b10-9+,16-11+
InChIKeyCHQWNGQPMRQSKW-AKYRVGECSA-N
XLogP3.71
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.61
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(6E,8E)-1,2,4,15-tetramethoxy-6,14-dimethylheptadeca-6,8-dien-1-ol
CID 130424679
methanol;(3E,5E)-8,10,11-trimethoxy-1-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-2,6-dimethylundeca-3,5-diene-1,11-diol
CID 145368377
(3E,5E)-8-methoxy-1-[2-(3-methoxypentan-2-yl)cyclopropyl]-2,6-dimethylundeca-3,5-diene-1,11-diol
CID 145368393
(3E,5E)-6-(3,5-dimethoxy-6-methyloxan-2-yl)-1-[3-(3-methoxypentan-2-yl)oxiran-2-yl]hepta-3,5-dien-1-ol;methanol
CID 145368493
(1R,2S,3E,5E)-1-[(1R,2S)-2-[(2S,3S)-3-methoxypentan-2-yl]cyclopropyl]-2-methyl-6-[(2R,3R,4S,5S,6S)-3,4,5,6-tetramethoxyoxan-2-yl]hepta-3,5-dien-1-ol
CID 155617026
(E,1R,2R)-1-[(1S,2R)-2-[(2S,3S)-3-methoxypentan-2-yl]cyclopropyl]-2-methyl-4-tributylstannylbut-3-en-1-ol
CID 73293714
(1R,2S,3E,5E)-6-[(2R,3S,6R)-3,6-dimethoxyoxan-2-yl]-1-[(1S,2R)-2-[(2S,3S)-3-methoxypentan-2-yl]cyclopropyl]-2-methylhepta-3,5-dien-1-ol
CID 155617013
(1R,2S,3E,5E)-1-[(1S,2R)-2-[(2S,3S)-3-methoxypentan-2-yl]cyclopropyl]-2-methyl-6-[(2S,3R,4S,6R)-3,4,6-trimethoxyoxan-2-yl]hepta-3,5-dien-1-ol
CID 155616996
(1R,2S,3E,5E)-6-[(2R,3S,6R)-3,6-dimethoxyoxan-2-yl]-1-[(1R,2S)-2-[(2S,3S)-3-methoxypentan-2-yl]cyclopropyl]-2-methylhepta-3,5-dien-1-ol
CID 155617002
ethane;(6E,8E)-1,4,15-trimethoxy-6,10,14-trimethylheptadeca-6,8-diene-1,11-diol
CID 145368408
(6E,8E,13S)-1,2,15-trimethoxy-6,10,14-trimethylheptadeca-6,8-diene-1,11,13-triol
CID 145368477
(1R,2S,3E,5E)-6-[(2S,3R,4S,5R,6S)-4-[(4S,5S)-5-[(1S,2R)-2-[(1R,2S,3E,5E)-1-hydroxy-2-methyl-6-[(2S,3R,4S,5R,6R)-3,4,5,6-tetramethoxyoxan-2-yl]hepta-3,5-dienyl]cyclopropyl]-4-methoxyhexoxy]-3,5,6-trimethoxyoxan-2-yl]-1-[(1R,2S)-2-[(2S,3S)-3-methoxypentan-2-yl]cyclopropyl]-2-methylhepta-3,5-dien-1-ol
CID 130424757

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-8,10,11-trimethoxy-1-[2-(3-methoxypentan-2-yl)cyclopropyl]-6-methylundeca-3,5-diene-1,11-diol?
The IUPAC name of (3E,5E)-8,10,11-trimethoxy-1-[2-(3-methoxypentan-2-yl)cyclopropyl]-6-methylundeca-3,5-diene-1,11-diol (CID 145368442) is (3E,5E)-8,10,11-trimethoxy-1-[2-(3-methoxypentan-2-yl)cyclopropyl]-6-methylundeca-3,5-diene-1,11-diol.
What is the SMILES notation for (3E,5E)-8,10,11-trimethoxy-1-[2-(3-methoxypentan-2-yl)cyclopropyl]-6-methylundeca-3,5-diene-1,11-diol?
The canonical SMILES for (3E,5E)-8,10,11-trimethoxy-1-[2-(3-methoxypentan-2-yl)cyclopropyl]-6-methylundeca-3,5-diene-1,11-diol is CCC(OC)C(C)C1CC1C(O)C/C=C/C=C(\C)CC(CC(OC)C(O)OC)OC.
What is the InChIKey of (3E,5E)-8,10,11-trimethoxy-1-[2-(3-methoxypentan-2-yl)cyclopropyl]-6-methylundeca-3,5-diene-1,11-diol?
The InChIKey is CHQWNGQPMRQSKW-AKYRVGECSA-N. The full InChI is InChI=1S/C24H44O6/c1-8-22(28-5)17(3)19-15-20(19)21(25)12-10-9-11-16(2)13-18(27-4)14-23(29-6)24(26)30-7/h9-11,17-26H,8,12-15H2,1-7H3/b10-9+,16-11+.
What are the key properties of (3E,5E)-8,10,11-trimethoxy-1-[2-(3-methoxypentan-2-yl)cyclopropyl]-6-methylundeca-3,5-diene-1,11-diol?
(3E,5E)-8,10,11-trimethoxy-1-[2-(3-methoxypentan-2-yl)cyclopropyl]-6-methylundeca-3,5-diene-1,11-diol has a molecular weight of 428.61 g/mol, XLogP of 3.71, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-8,10,11-trimethoxy-1-[2-(3-methoxypentan-2-yl)cyclopropyl]-6-methylundeca-3,5-diene-1,11-diol is sourced from PubChem (CID 145368442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).