[(4S,6E,8S,10R)-8,10-dihydroxy-2,6,10-trimethyldodeca-2,6,11-trien-4-yl] acetate

C17H28O4 — CID 14167377

IUPAC[(4S,6E,8S,10R)-8,10-dihydroxy-2,6,10-trimethyldodeca-2,6,11-trien-4-yl] acetate
SMILESC=C[C@](C)(O)C[C@H](O)/C=C(\C)C[C@@H](C=C(C)C)OC(C)=O
InChIInChI=1S/C17H28O4/c1-7-17(6,20)11-15(19)9-13(4)10-16(8-12(2)3)21-14(5)18/h7-9,15-16,19-20H,1,10-11H2,2-6H3/b13-9+/t15-,16-,17+/m1/s1
InChIKeyAXFCXVIWQKROFQ-IGGMFFKTSA-N
MW296.41 g/mol
LogP2.91
Rot. Bonds8

About [(4S,6E,8S,10R)-8,10-dihydroxy-2,6,10-trimethyldodeca-2,6,11-trien-4-yl] acetate

[(4S,6E,8S,10R)-8,10-dihydroxy-2,6,10-trimethyldodeca-2,6,11-trien-4-yl] acetate (PubChem CID 14167377) has the molecular formula C17H28O4 and a molecular weight of 296.41 g/mol. Its IUPAC name is [(4S,6E,8S,10R)-8,10-dihydroxy-2,6,10-trimethyldodeca-2,6,11-trien-4-yl] acetate.

Molecular Properties

Compound Name[(4S,6E,8S,10R)-8,10-dihydroxy-2,6,10-trimethyldodeca-2,6,11-trien-4-yl] acetate
PubChem CID14167377
Molecular FormulaC17H28O4
Molecular Weight296.41 g/mol
Exact Mass296.20
IUPAC Name[(4S,6E,8S,10R)-8,10-dihydroxy-2,6,10-trimethyldodeca-2,6,11-trien-4-yl] acetate
SMILESC=C[C@](C)(O)C[C@H](O)/C=C(\C)C[C@@H](C=C(C)C)OC(C)=O
InChIInChI=1S/C17H28O4/c1-7-17(6,20)11-15(19)9-13(4)10-16(8-12(2)3)21-14(5)18/h7-9,15-16,19-20H,1,10-11H2,2-6H3/b13-9+/t15-,16-,17+/m1/s1
InChIKeyAXFCXVIWQKROFQ-IGGMFFKTSA-N
XLogP2.91
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(4S,6E,8S,10R)-8,10-dihydroxy-2,6,10-trimethyldodeca-2,6,11-trien-4-yl] acetate?
The IUPAC name of [(4S,6E,8S,10R)-8,10-dihydroxy-2,6,10-trimethyldodeca-2,6,11-trien-4-yl] acetate (CID 14167377) is [(4S,6E,8S,10R)-8,10-dihydroxy-2,6,10-trimethyldodeca-2,6,11-trien-4-yl] acetate.
What is the SMILES notation for [(4S,6E,8S,10R)-8,10-dihydroxy-2,6,10-trimethyldodeca-2,6,11-trien-4-yl] acetate?
The canonical SMILES for [(4S,6E,8S,10R)-8,10-dihydroxy-2,6,10-trimethyldodeca-2,6,11-trien-4-yl] acetate is C=C[C@](C)(O)C[C@H](O)/C=C(\C)C[C@@H](C=C(C)C)OC(C)=O.
What is the InChIKey of [(4S,6E,8S,10R)-8,10-dihydroxy-2,6,10-trimethyldodeca-2,6,11-trien-4-yl] acetate?
The InChIKey is AXFCXVIWQKROFQ-IGGMFFKTSA-N. The full InChI is InChI=1S/C17H28O4/c1-7-17(6,20)11-15(19)9-13(4)10-16(8-12(2)3)21-14(5)18/h7-9,15-16,19-20H,1,10-11H2,2-6H3/b13-9+/t15-,16-,17+/m1/s1.
What are the key properties of [(4S,6E,8S,10R)-8,10-dihydroxy-2,6,10-trimethyldodeca-2,6,11-trien-4-yl] acetate?
[(4S,6E,8S,10R)-8,10-dihydroxy-2,6,10-trimethyldodeca-2,6,11-trien-4-yl] acetate has a molecular weight of 296.41 g/mol, XLogP of 2.91, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,6E,8S,10R)-8,10-dihydroxy-2,6,10-trimethyldodeca-2,6,11-trien-4-yl] acetate is sourced from PubChem (CID 14167377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).