(3E,5E)-6-(3,5-dimethoxyoxan-2-yl)-1-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-2-methylhepta-3,5-dien-1-ol

C23H40O6 — CID 145368389

IUPAC(3E,5E)-6-(3,5-dimethoxyoxan-2-yl)-1-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-2-methylhepta-3,5-dien-1-ol
SMILESCCC(OC)C(C)C1OC1C(O)C(C)/C=C/C=C(\C)C1OCC(OC)CC1OC
InChIInChI=1S/C23H40O6/c1-8-18(26-6)16(4)22-23(29-22)20(24)14(2)10-9-11-15(3)21-19(27-7)12-17(25-5)13-28-21/h9-11,14,16-24H,8,12-13H2,1-7H3/b10-9+,15-11+
InChIKeyOPAPDCQRBYYJHY-LVICEBGESA-N
MW412.57 g/mol
LogP3.13
Rot. Bonds11

About (3E,5E)-6-(3,5-dimethoxyoxan-2-yl)-1-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-2-methylhepta-3,5-dien-1-ol

(3E,5E)-6-(3,5-dimethoxyoxan-2-yl)-1-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-2-methylhepta-3,5-dien-1-ol (PubChem CID 145368389) has the molecular formula C23H40O6 and a molecular weight of 412.57 g/mol. Its IUPAC name is (3E,5E)-6-(3,5-dimethoxyoxan-2-yl)-1-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-2-methylhepta-3,5-dien-1-ol.

Molecular Properties

Compound Name(3E,5E)-6-(3,5-dimethoxyoxan-2-yl)-1-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-2-methylhepta-3,5-dien-1-ol
PubChem CID145368389
Molecular FormulaC23H40O6
Molecular Weight412.57 g/mol
Exact Mass412.28
IUPAC Name(3E,5E)-6-(3,5-dimethoxyoxan-2-yl)-1-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-2-methylhepta-3,5-dien-1-ol
SMILESCCC(OC)C(C)C1OC1C(O)C(C)/C=C/C=C(\C)C1OCC(OC)CC1OC
InChIInChI=1S/C23H40O6/c1-8-18(26-6)16(4)22-23(29-22)20(24)14(2)10-9-11-15(3)21-19(27-7)12-17(25-5)13-28-21/h9-11,14,16-24H,8,12-13H2,1-7H3/b10-9+,15-11+
InChIKeyOPAPDCQRBYYJHY-LVICEBGESA-N
XLogP3.13
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.57
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(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,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,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
(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-[(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
(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
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
(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
(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
(4R,7R,8S,9E,11S,12S)-4,7-dihydroxy-12-[(2E,4E,6R,7S)-7-hydroxy-7-[(2S,3S)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,8,11-trimethyl-1-oxacyclododec-9-en-2-one
CID 164965468

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-6-(3,5-dimethoxyoxan-2-yl)-1-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-2-methylhepta-3,5-dien-1-ol?
The IUPAC name of (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) is (3E,5E)-6-(3,5-dimethoxyoxan-2-yl)-1-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-2-methylhepta-3,5-dien-1-ol.
What is the SMILES notation for (3E,5E)-6-(3,5-dimethoxyoxan-2-yl)-1-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-2-methylhepta-3,5-dien-1-ol?
The canonical SMILES for (3E,5E)-6-(3,5-dimethoxyoxan-2-yl)-1-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-2-methylhepta-3,5-dien-1-ol is CCC(OC)C(C)C1OC1C(O)C(C)/C=C/C=C(\C)C1OCC(OC)CC1OC.
What is the InChIKey of (3E,5E)-6-(3,5-dimethoxyoxan-2-yl)-1-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-2-methylhepta-3,5-dien-1-ol?
The InChIKey is OPAPDCQRBYYJHY-LVICEBGESA-N. The full InChI is InChI=1S/C23H40O6/c1-8-18(26-6)16(4)22-23(29-22)20(24)14(2)10-9-11-15(3)21-19(27-7)12-17(25-5)13-28-21/h9-11,14,16-24H,8,12-13H2,1-7H3/b10-9+,15-11+.
What are the key properties of (3E,5E)-6-(3,5-dimethoxyoxan-2-yl)-1-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-2-methylhepta-3,5-dien-1-ol?
(3E,5E)-6-(3,5-dimethoxyoxan-2-yl)-1-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-2-methylhepta-3,5-dien-1-ol has a molecular weight of 412.57 g/mol, XLogP of 3.13, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-6-(3,5-dimethoxyoxan-2-yl)-1-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-2-methylhepta-3,5-dien-1-ol is sourced from PubChem (CID 145368389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).