[(E,4R,8R,9R)-9-[(4S,6R)-6-[(Z)-hex-4-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]-8-hydroxy-6-methyldec-6-en-4-yl] acetate

C25H44O5 — CID 163319752

IUPAC[(E,4R,8R,9R)-9-[(4S,6R)-6-[(Z)-hex-4-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]-8-hydroxy-6-methyldec-6-en-4-yl] acetate
SMILESC/C=C\CCC[C@@H]1C[C@@H]([C@H](C)[C@H](O)/C=C(\C)C[C@@H](CCC)OC(C)=O)OC(C)(C)O1
InChIInChI=1S/C25H44O5/c1-8-10-11-12-14-22-17-24(30-25(6,7)29-22)19(4)23(27)16-18(3)15-21(13-9-2)28-20(5)26/h8,10,16,19,21-24,27H,9,11-15,17H2,1-7H3/b10-8-,18-16+/t19-,21-,22-,23-,24+/m1/s1
InChIKeyICIOZYWQKFYFIG-XJRMQWLGSA-N
MW424.62 g/mol
LogP5.71
Rot. Bonds12

About [(E,4R,8R,9R)-9-[(4S,6R)-6-[(Z)-hex-4-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]-8-hydroxy-6-methyldec-6-en-4-yl] acetate

[(E,4R,8R,9R)-9-[(4S,6R)-6-[(Z)-hex-4-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]-8-hydroxy-6-methyldec-6-en-4-yl] acetate (PubChem CID 163319752) has the molecular formula C25H44O5 and a molecular weight of 424.62 g/mol. Its IUPAC name is [(E,4R,8R,9R)-9-[(4S,6R)-6-[(Z)-hex-4-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]-8-hydroxy-6-methyldec-6-en-4-yl] acetate.

Molecular Properties

Compound Name[(E,4R,8R,9R)-9-[(4S,6R)-6-[(Z)-hex-4-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]-8-hydroxy-6-methyldec-6-en-4-yl] acetate
PubChem CID163319752
Molecular FormulaC25H44O5
Molecular Weight424.62 g/mol
Exact Mass424.32
IUPAC Name[(E,4R,8R,9R)-9-[(4S,6R)-6-[(Z)-hex-4-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]-8-hydroxy-6-methyldec-6-en-4-yl] acetate
SMILESC/C=C\CCC[C@@H]1C[C@@H]([C@H](C)[C@H](O)/C=C(\C)C[C@@H](CCC)OC(C)=O)OC(C)(C)O1
InChIInChI=1S/C25H44O5/c1-8-10-11-12-14-22-17-24(30-25(6,7)29-22)19(4)23(27)16-18(3)15-21(13-9-2)28-20(5)26/h8,10,16,19,21-24,27H,9,11-15,17H2,1-7H3/b10-8-,18-16+/t19-,21-,22-,23-,24+/m1/s1
InChIKeyICIOZYWQKFYFIG-XJRMQWLGSA-N
XLogP5.71
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.62
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(E,4R,8R,9R)-9-[(4S,6R)-6-[(Z)-hex-4-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]-8-hydroxy-6-methyldec-6-en-4-yl] acetate with MolForge

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Related Compounds

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CID 117065532
tetradec-10-en-5-yl acetate
CID 54019946
octadec-16-en-4-yl octadecanoate
CID 57012323
(4S)-4-acetyloxyheptanoic acid
CID 166058872
icos-13-en-10-yl acetate
CID 175361590
[(E)-pentacos-11-en-8-yl] acetate
CID 126648537
1-acetyloxydec-5-enyl acetate
CID 86759751
[(Z)-1-hydroxytetradec-1-en-7-yl] acetate
CID 175011944
(E)-2-methyl-3-propylnon-7-enamide;hydrochloride
CID 87894374
18-oxononadec-11-en-7-yl acetate
CID 76539164
[(1S,2R,3R,4R)-4-acetyloxy-2-[(4E,6E)-7-acetyloxyocta-4,6-dienyl]-3-[(3S)-3-acetyloxyoctyl]cyclopentyl] acetate
CID 88764588
4,10-dimethyltridecan-7-yl acetate
CID 87224928

Frequently Asked Questions

What is the IUPAC name of [(E,4R,8R,9R)-9-[(4S,6R)-6-[(Z)-hex-4-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]-8-hydroxy-6-methyldec-6-en-4-yl] acetate?
The IUPAC name of [(E,4R,8R,9R)-9-[(4S,6R)-6-[(Z)-hex-4-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]-8-hydroxy-6-methyldec-6-en-4-yl] acetate (CID 163319752) is [(E,4R,8R,9R)-9-[(4S,6R)-6-[(Z)-hex-4-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]-8-hydroxy-6-methyldec-6-en-4-yl] acetate.
What is the SMILES notation for [(E,4R,8R,9R)-9-[(4S,6R)-6-[(Z)-hex-4-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]-8-hydroxy-6-methyldec-6-en-4-yl] acetate?
The canonical SMILES for [(E,4R,8R,9R)-9-[(4S,6R)-6-[(Z)-hex-4-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]-8-hydroxy-6-methyldec-6-en-4-yl] acetate is C/C=C\CCC[C@@H]1C[C@@H]([C@H](C)[C@H](O)/C=C(\C)C[C@@H](CCC)OC(C)=O)OC(C)(C)O1.
What is the InChIKey of [(E,4R,8R,9R)-9-[(4S,6R)-6-[(Z)-hex-4-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]-8-hydroxy-6-methyldec-6-en-4-yl] acetate?
The InChIKey is ICIOZYWQKFYFIG-XJRMQWLGSA-N. The full InChI is InChI=1S/C25H44O5/c1-8-10-11-12-14-22-17-24(30-25(6,7)29-22)19(4)23(27)16-18(3)15-21(13-9-2)28-20(5)26/h8,10,16,19,21-24,27H,9,11-15,17H2,1-7H3/b10-8-,18-16+/t19-,21-,22-,23-,24+/m1/s1.
What are the key properties of [(E,4R,8R,9R)-9-[(4S,6R)-6-[(Z)-hex-4-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]-8-hydroxy-6-methyldec-6-en-4-yl] acetate?
[(E,4R,8R,9R)-9-[(4S,6R)-6-[(Z)-hex-4-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]-8-hydroxy-6-methyldec-6-en-4-yl] acetate has a molecular weight of 424.62 g/mol, XLogP of 5.71, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,4R,8R,9R)-9-[(4S,6R)-6-[(Z)-hex-4-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]-8-hydroxy-6-methyldec-6-en-4-yl] acetate is sourced from PubChem (CID 163319752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).