[(2E,6E)-9-[(2S,3S)-3-(hydroxymethyl)-3-methyloxiran-2-yl]-3,7-dimethylnona-2,6-dienyl] acetate

C17H28O4 — CID 10913480

IUPAC[(2E,6E)-9-[(2S,3S)-3-(hydroxymethyl)-3-methyloxiran-2-yl]-3,7-dimethylnona-2,6-dienyl] acetate
SMILESCC(=O)OC/C=C(\C)CC/C=C(\C)CC[C@@H]1O[C@@]1(C)CO
InChIInChI=1S/C17H28O4/c1-13(8-9-16-17(4,12-18)21-16)6-5-7-14(2)10-11-20-15(3)19/h6,10,16,18H,5,7-9,11-12H2,1-4H3/b13-6+,14-10+/t16-,17-/m0/s1
InChIKeyYJNFRKKGRSTGPV-MMROGUSUSA-N
MW296.41 g/mol
LogP3.15
Rot. Bonds9

About [(2E,6E)-9-[(2S,3S)-3-(hydroxymethyl)-3-methyloxiran-2-yl]-3,7-dimethylnona-2,6-dienyl] acetate

[(2E,6E)-9-[(2S,3S)-3-(hydroxymethyl)-3-methyloxiran-2-yl]-3,7-dimethylnona-2,6-dienyl] acetate (PubChem CID 10913480) has the molecular formula C17H28O4 and a molecular weight of 296.41 g/mol. Its IUPAC name is [(2E,6E)-9-[(2S,3S)-3-(hydroxymethyl)-3-methyloxiran-2-yl]-3,7-dimethylnona-2,6-dienyl] acetate.

Molecular Properties

Compound Name[(2E,6E)-9-[(2S,3S)-3-(hydroxymethyl)-3-methyloxiran-2-yl]-3,7-dimethylnona-2,6-dienyl] acetate
PubChem CID10913480
Molecular FormulaC17H28O4
Molecular Weight296.41 g/mol
Exact Mass296.20
IUPAC Name[(2E,6E)-9-[(2S,3S)-3-(hydroxymethyl)-3-methyloxiran-2-yl]-3,7-dimethylnona-2,6-dienyl] acetate
SMILESCC(=O)OC/C=C(\C)CC/C=C(\C)CC[C@@H]1O[C@@]1(C)CO
InChIInChI=1S/C17H28O4/c1-13(8-9-16-17(4,12-18)21-16)6-5-7-14(2)10-11-20-15(3)19/h6,10,16,18H,5,7-9,11-12H2,1-4H3/b13-6+,14-10+/t16-,17-/m0/s1
InChIKeyYJNFRKKGRSTGPV-MMROGUSUSA-N
XLogP3.15
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 53.15
H-Bond Donors ≤ 51
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 [(2E,6E)-9-[(2S,3S)-3-(hydroxymethyl)-3-methyloxiran-2-yl]-3,7-dimethylnona-2,6-dienyl] acetate with MolForge

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Launch Full Analysis

Related Compounds

methyl (2E,6E)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienoate
CID 5469452
(1S,2E,6S,8S,9S,11E)-9-hydroxy-3,8,12,16-tetramethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-trien-17-one
CID 10711640
(1R,2E,6S,8S,9S,11E)-3,8,12,16-tetramethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-trien-9-ol
CID 11844357
Gibberosene D
CID 24801756
Ekeberin D5
CID 44448098
[(2S,3R,6E,10E,14E,18E,22R)-3-acetyloxy-2,22,23-trihydroxy-2,6,10,15,19,23-hexamethyltetracosa-6,10,14,18-tetraenyl] acetate
CID 44448270
Flaccidoxide
CID 44558959
[(1S,3R,8S,9R,10S)-9-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxabicyclo[8.1.0]undec-4-en-3-yl] acetate
CID 44583976
(2R)-2-(2-hydroxypropan-2-yl)-5-methyl-3,4-dihydro-2H-oxepin-7-one
CID 76319759
[(6E,10R,11S,14E,15aS)-10-hydroxy-3,6,10,14-tetramethyl-4,5,8,9,11,12,13,15a-octahydro-2H-cyclotetradeca[b]furan-11-yl] acetate
CID 71467237
[(1S,3R,4E,8S,9R,10R)-9-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxabicyclo[8.1.0]undec-4-en-3-yl] acetate
CID 162983528
methyl (2E,6E,10S)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienoate
CID 10859043

Frequently Asked Questions

What is the IUPAC name of [(2E,6E)-9-[(2S,3S)-3-(hydroxymethyl)-3-methyloxiran-2-yl]-3,7-dimethylnona-2,6-dienyl] acetate?
The IUPAC name of [(2E,6E)-9-[(2S,3S)-3-(hydroxymethyl)-3-methyloxiran-2-yl]-3,7-dimethylnona-2,6-dienyl] acetate (CID 10913480) is [(2E,6E)-9-[(2S,3S)-3-(hydroxymethyl)-3-methyloxiran-2-yl]-3,7-dimethylnona-2,6-dienyl] acetate.
What is the SMILES notation for [(2E,6E)-9-[(2S,3S)-3-(hydroxymethyl)-3-methyloxiran-2-yl]-3,7-dimethylnona-2,6-dienyl] acetate?
The canonical SMILES for [(2E,6E)-9-[(2S,3S)-3-(hydroxymethyl)-3-methyloxiran-2-yl]-3,7-dimethylnona-2,6-dienyl] acetate is CC(=O)OC/C=C(\C)CC/C=C(\C)CC[C@@H]1O[C@@]1(C)CO.
What is the InChIKey of [(2E,6E)-9-[(2S,3S)-3-(hydroxymethyl)-3-methyloxiran-2-yl]-3,7-dimethylnona-2,6-dienyl] acetate?
The InChIKey is YJNFRKKGRSTGPV-MMROGUSUSA-N. The full InChI is InChI=1S/C17H28O4/c1-13(8-9-16-17(4,12-18)21-16)6-5-7-14(2)10-11-20-15(3)19/h6,10,16,18H,5,7-9,11-12H2,1-4H3/b13-6+,14-10+/t16-,17-/m0/s1.
What are the key properties of [(2E,6E)-9-[(2S,3S)-3-(hydroxymethyl)-3-methyloxiran-2-yl]-3,7-dimethylnona-2,6-dienyl] acetate?
[(2E,6E)-9-[(2S,3S)-3-(hydroxymethyl)-3-methyloxiran-2-yl]-3,7-dimethylnona-2,6-dienyl] acetate has a molecular weight of 296.41 g/mol, XLogP of 3.15, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,6E)-9-[(2S,3S)-3-(hydroxymethyl)-3-methyloxiran-2-yl]-3,7-dimethylnona-2,6-dienyl] acetate is sourced from PubChem (CID 10913480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).