(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

C25H44O6 — CID 155616996

IUPAC(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
SMILESCC[C@H](OC)[C@@H](C)[C@H]1C[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C(\C)[C@@H]1O[C@@H](OC)C[C@H](OC)[C@H]1OC
InChIInChI=1S/C25H44O6/c1-9-20(27-5)17(4)18-13-19(18)23(26)15(2)11-10-12-16(3)24-25(30-8)21(28-6)14-22(29-7)31-24/h10-12,15,17-26H,9,13-14H2,1-8H3/b11-10+,16-12+/t15-,17-,18+,19-,20-,21-,22+,23+,24-,25+/m0/s1
InChIKeyKFVDNJXQOSOJSQ-KVXLMMBTSA-N
MW440.62 g/mol
LogP3.97
Rot. Bonds12

About (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

(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 (PubChem CID 155616996) has the molecular formula C25H44O6 and a molecular weight of 440.62 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155616996
Molecular FormulaC25H44O6
Molecular Weight440.62 g/mol
Exact Mass440.31
IUPAC Name(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
SMILESCC[C@H](OC)[C@@H](C)[C@H]1C[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C(\C)[C@@H]1O[C@@H](OC)C[C@H](OC)[C@H]1OC
InChIInChI=1S/C25H44O6/c1-9-20(27-5)17(4)18-13-19(18)23(26)15(2)11-10-12-16(3)24-25(30-8)21(28-6)14-22(29-7)31-24/h10-12,15,17-26H,9,13-14H2,1-8H3/b11-10+,16-12+/t15-,17-,18+,19-,20-,21-,22+,23+,24-,25+/m0/s1
InChIKeyKFVDNJXQOSOJSQ-KVXLMMBTSA-N
XLogP3.97
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.62
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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)-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
(1R,2S,3E,5E)-1-[(1R,2S)-2-[(2S,3S)-6-[(2R,3S,4S,6R)-2-[(2E,4E,6S,7R)-7-hydroxy-7-[(3S)-3-[(2S,3S)-3-methoxypentan-2-yl]cyclopropen-1-yl]-6-methylhepta-2,4-dien-2-yl]-3,6-dimethoxyoxan-4-yl]oxy-3-methoxyhexan-2-yl]cyclopropyl]-2-methyl-6-[(2R,3R,4S,6R)-3,4,6-trimethoxyoxan-2-yl]hepta-3,5-dien-1-ol
CID 130424852
(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
(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
(1R,2S,3E,5E)-6-[(2R,3S,6R)-3,6-dimethoxyoxan-2-yl]-1-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-2-methylhepta-3,5-dien-1-ol
CID 155617011
(2S,4R)-4-[(2R,3S)-6-[(2R,3S,4S,6R)-2-[(2E,4E,6S,7R)-7-hydroxy-7-[(2S,3S)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,6-dimethoxyoxan-4-yl]oxy-3-methoxyhexan-2-yl]-2-[(2S,3E,5E)-6-[(2R,3R,4S,6R)-3,4,6-trimethoxyoxan-2-yl]hepta-3,5-dien-2-yl]oxetan-2-ol
CID 130424837
(1R,2S,3E,5E)-1-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-2-methyl-6-[(2S,3S,5R,6R)-3,5,6-trimethoxyoxan-2-yl]hepta-3,5-dien-1-ol
CID 130424697
(1R,2R,3E,5E)-1-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-2-methyl-6-[(2R,3R,4S,5R,6S)-3,4,5,6-tetramethoxyoxan-2-yl]hepta-3,5-dien-1-ol
CID 130424706
(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
(3E,5E)-6-(3,5-dimethoxyoxan-2-yl)-1-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-2-methylhepta-3,5-dien-1-ol
CID 145368389
(3E,5E)-8-methoxy-1-[2-(3-methoxypentan-2-yl)cyclopropyl]-2,6-dimethylundeca-3,5-diene-1,11-diol
CID 145368393

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@H](OC)[C@@H](C)[C@H]1C[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C(\C)[C@@H]1O[C@@H](OC)C[C@H](OC)[C@H]1OC.
What is the InChIKey of (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?
The InChIKey is KFVDNJXQOSOJSQ-KVXLMMBTSA-N. The full InChI is InChI=1S/C25H44O6/c1-9-20(27-5)17(4)18-13-19(18)23(26)15(2)11-10-12-16(3)24-25(30-8)21(28-6)14-22(29-7)31-24/h10-12,15,17-26H,9,13-14H2,1-8H3/b11-10+,16-12+/t15-,17-,18+,19-,20-,21-,22+,23+,24-,25+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 440.62 g/mol, XLogP of 3.97, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 155616996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).