(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

C24H42O7 — CID 130424697

IUPAC(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
SMILESCC[C@H](OC)[C@@H](C)[C@H]1O[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C(\C)[C@@H]1O[C@@H](OC)[C@H](OC)C[C@@H]1OC
InChIInChI=1S/C24H42O7/c1-9-17(26-5)16(4)22-23(30-22)20(25)14(2)11-10-12-15(3)21-18(27-6)13-19(28-7)24(29-8)31-21/h10-12,14,16-25H,9,13H2,1-8H3/b11-10+,15-12+/t14-,16+,17-,18-,19+,20+,21-,22+,23+,24+/m0/s1
InChIKeyIGUGUTKSWITXMI-DEUGBMLSSA-N
MW442.59 g/mol
LogP3.11
Rot. Bonds12

About (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

(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 (PubChem CID 130424697) has the molecular formula C24H42O7 and a molecular weight of 442.59 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID130424697
Molecular FormulaC24H42O7
Molecular Weight442.59 g/mol
Exact Mass442.29
IUPAC Name(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
SMILESCC[C@H](OC)[C@@H](C)[C@H]1O[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C(\C)[C@@H]1O[C@@H](OC)[C@H](OC)C[C@@H]1OC
InChIInChI=1S/C24H42O7/c1-9-17(26-5)16(4)22-23(30-22)20(25)14(2)11-10-12-15(3)21-18(27-6)13-19(28-7)24(29-8)31-21/h10-12,14,16-25H,9,13H2,1-8H3/b11-10+,15-12+/t14-,16+,17-,18-,19+,20+,21-,22+,23+,24+/m0/s1
InChIKeyIGUGUTKSWITXMI-DEUGBMLSSA-N
XLogP3.11
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.59
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-2-methylhepta-3,5-dien-1-ol
CID 145368389
(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
(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
(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
(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)-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
2,3,5-trimethoxy-6-[(2E,4E)-11-methoxy-10-methyltrideca-2,4-dien-2-yl]oxane
CID 145368357
(2E,4E,6S,7S,8E,10S,11S)-11-methoxy-6,10-dimethyl-2-[(2R,3R,4S,5R,6S)-3,4,5,6-tetramethoxyoxan-2-yl]trideca-2,4,8-trien-7-ol;(1R,2S,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;[(E,2R,3S,6S,7S)-7-methoxy-2,3,6-trimethylnon-4-enyl]sulfonyl-tritiophosphane;(2S,3R,4S,5R,6R)-2,3,4,5-tetramethoxy-6-[(2E,4E,6S,7S,8E,10S,11S)-11-methoxy-6,7,10-trimethyltrideca-2,4,8-trien-2-yl]oxane;(E)-3-[(2R,3R,4S,5R,6R)-3,4,5,6-tetramethoxyoxan-2-yl]but-2-enal
CID 159158357
(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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@H](OC)[C@@H](C)[C@H]1O[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C(\C)[C@@H]1O[C@@H](OC)[C@H](OC)C[C@@H]1OC.
What is the InChIKey of (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?
The InChIKey is IGUGUTKSWITXMI-DEUGBMLSSA-N. The full InChI is InChI=1S/C24H42O7/c1-9-17(26-5)16(4)22-23(30-22)20(25)14(2)11-10-12-15(3)21-18(27-6)13-19(28-7)24(29-8)31-21/h10-12,14,16-25H,9,13H2,1-8H3/b11-10+,15-12+/t14-,16+,17-,18-,19+,20+,21-,22+,23+,24+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 442.59 g/mol, XLogP of 3.11, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 130424697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).