(E,3S)-9-[(2S,3S)-3-[2-[(2S,3S)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]-2,6-dimethylnon-6-ene-2,3-diol

C30H52O4 — CID 101054072

IUPAC(E,3S)-9-[(2S,3S)-3-[2-[(2S,3S)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]-2,6-dimethylnon-6-ene-2,3-diol
SMILESCC(C)=CCC/C(C)=C/CC[C@]1(C)O[C@H]1CC[C@@H]1O[C@@]1(C)CC/C=C(\C)CC[C@H](O)C(C)(C)O
InChIInChI=1S/C30H52O4/c1-22(2)12-9-13-23(3)14-10-20-29(7)26(33-29)18-19-27-30(8,34-27)21-11-15-24(4)16-17-25(31)28(5,6)32/h12,14-15,25-27,31-32H,9-11,13,16-21H2,1-8H3/b23-14+,24-15+/t25-,26-,27-,29-,30-/m0/s1
InChIKeyJYXNTKPKOSZOAY-NAHYMLTQSA-N
MW476.74 g/mol
LogP7.19
Rot. Bonds16

About (E,3S)-9-[(2S,3S)-3-[2-[(2S,3S)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]-2,6-dimethylnon-6-ene-2,3-diol

(E,3S)-9-[(2S,3S)-3-[2-[(2S,3S)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]-2,6-dimethylnon-6-ene-2,3-diol (PubChem CID 101054072) has the molecular formula C30H52O4 and a molecular weight of 476.74 g/mol. Its IUPAC name is (E,3S)-9-[(2S,3S)-3-[2-[(2S,3S)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]-2,6-dimethylnon-6-ene-2,3-diol.

Molecular Properties

Compound Name(E,3S)-9-[(2S,3S)-3-[2-[(2S,3S)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]-2,6-dimethylnon-6-ene-2,3-diol
PubChem CID101054072
Molecular FormulaC30H52O4
Molecular Weight476.74 g/mol
Exact Mass476.39
IUPAC Name(E,3S)-9-[(2S,3S)-3-[2-[(2S,3S)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]-2,6-dimethylnon-6-ene-2,3-diol
SMILESCC(C)=CCC/C(C)=C/CC[C@]1(C)O[C@H]1CC[C@@H]1O[C@@]1(C)CC/C=C(\C)CC[C@H](O)C(C)(C)O
InChIInChI=1S/C30H52O4/c1-22(2)12-9-13-23(3)14-10-20-29(7)26(33-29)18-19-27-30(8,34-27)21-11-15-24(4)16-17-25(31)28(5,6)32/h12,14-15,25-27,31-32H,9-11,13,16-21H2,1-8H3/b23-14+,24-15+/t25-,26-,27-,29-,30-/m0/s1
InChIKeyJYXNTKPKOSZOAY-NAHYMLTQSA-N
XLogP7.19
TPSA65.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.74
LogP ≤ 57.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E,3S)-9-[(2S,3S)-3-[2-[(2S,3S)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]-2,6-dimethylnon-6-ene-2,3-diol with MolForge

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Related Compounds

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CID 14018531
4-[3-methyl-3-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]oxiran-2-yl]butan-2-one
CID 175675030
(E)-2-[2-[(2R,3R)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-methyloxiran-2-yl]ethyl]but-2-ene-1,4-diol
CID 162904615
(2Z,6Z)-3,7,11-trimethyldodeca-2,6-diene-1,10,11-triol
CID 15378080
(3S)-5-[(2R,3R)-3-[2-[(2R,3R)-3-[2-[(2R,3R)-3-[2-[(2R,3R)-3-[2-[(2S)-3,3-dimethyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]-2-methylpentane-2,3-diol
CID 101054070
[(3S)-3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]methanol
CID 101259052
(2S)-3-(bromomethyl)-2-methyl-2-(4-methylpent-3-enyl)oxirane
CID 121298365
[(3S,4R)-1-[(2S,3R)-3-[2-[(2R,3S)-3-[(3S,4R)-3-acetyloxy-4-hydroxy-4,8-dimethylnon-7-enyl]-3-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]-4-hydroxy-4,8-dimethylnon-7-en-3-yl] acetate
CID 101130432
(2R,3R)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-ethenyl-2-methyloxirane
CID 42600655
3-(4,8-dimethylnona-3,7-dienyl)-2,2-dimethyloxirane
CID 162821747
(1R,4E,8E,12R,13S)-1-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,9,13,17-tetramethyloctadeca-4,8,16-triene-1,12,13-triol
CID 15813635
(2E,6E)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienoic acid
CID 15825764

Frequently Asked Questions

What is the IUPAC name of (E,3S)-9-[(2S,3S)-3-[2-[(2S,3S)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]-2,6-dimethylnon-6-ene-2,3-diol?
The IUPAC name of (E,3S)-9-[(2S,3S)-3-[2-[(2S,3S)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]-2,6-dimethylnon-6-ene-2,3-diol (CID 101054072) is (E,3S)-9-[(2S,3S)-3-[2-[(2S,3S)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]-2,6-dimethylnon-6-ene-2,3-diol.
What is the SMILES notation for (E,3S)-9-[(2S,3S)-3-[2-[(2S,3S)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]-2,6-dimethylnon-6-ene-2,3-diol?
The canonical SMILES for (E,3S)-9-[(2S,3S)-3-[2-[(2S,3S)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]-2,6-dimethylnon-6-ene-2,3-diol is CC(C)=CCC/C(C)=C/CC[C@]1(C)O[C@H]1CC[C@@H]1O[C@@]1(C)CC/C=C(\C)CC[C@H](O)C(C)(C)O.
What is the InChIKey of (E,3S)-9-[(2S,3S)-3-[2-[(2S,3S)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]-2,6-dimethylnon-6-ene-2,3-diol?
The InChIKey is JYXNTKPKOSZOAY-NAHYMLTQSA-N. The full InChI is InChI=1S/C30H52O4/c1-22(2)12-9-13-23(3)14-10-20-29(7)26(33-29)18-19-27-30(8,34-27)21-11-15-24(4)16-17-25(31)28(5,6)32/h12,14-15,25-27,31-32H,9-11,13,16-21H2,1-8H3/b23-14+,24-15+/t25-,26-,27-,29-,30-/m0/s1.
What are the key properties of (E,3S)-9-[(2S,3S)-3-[2-[(2S,3S)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]-2,6-dimethylnon-6-ene-2,3-diol?
(E,3S)-9-[(2S,3S)-3-[2-[(2S,3S)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]-2,6-dimethylnon-6-ene-2,3-diol has a molecular weight of 476.74 g/mol, XLogP of 7.19, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3S)-9-[(2S,3S)-3-[2-[(2S,3S)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]-2,6-dimethylnon-6-ene-2,3-diol is sourced from PubChem (CID 101054072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).