[(2R,3S,5S)-5-[(1R)-1-hydroxydec-9-enyl]-2-pentyloxolan-3-yl] benzoate

C26H40O4 — CID 11101790

IUPAC[(2R,3S,5S)-5-[(1R)-1-hydroxydec-9-enyl]-2-pentyloxolan-3-yl] benzoate
SMILESC=CCCCCCCC[C@@H](O)[C@@H]1C[C@H](OC(=O)c2ccccc2)[C@@H](CCCCC)O1
InChIInChI=1S/C26H40O4/c1-3-5-7-8-9-10-15-18-22(27)24-20-25(23(29-24)19-12-6-4-2)30-26(28)21-16-13-11-14-17-21/h3,11,13-14,16-17,22-25,27H,1,4-10,12,15,18-20H2,2H3/t22-,23-,24+,25+/m1/s1
InChIKeyFHJPDCBNMVYEJO-NGSHPTGOSA-N
MW416.60 g/mol
LogP6.23
Rot. Bonds15

About [(2R,3S,5S)-5-[(1R)-1-hydroxydec-9-enyl]-2-pentyloxolan-3-yl] benzoate

[(2R,3S,5S)-5-[(1R)-1-hydroxydec-9-enyl]-2-pentyloxolan-3-yl] benzoate (PubChem CID 11101790) has the molecular formula C26H40O4 and a molecular weight of 416.60 g/mol. Its IUPAC name is [(2R,3S,5S)-5-[(1R)-1-hydroxydec-9-enyl]-2-pentyloxolan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,3S,5S)-5-[(1R)-1-hydroxydec-9-enyl]-2-pentyloxolan-3-yl] benzoate
PubChem CID11101790
Molecular FormulaC26H40O4
Molecular Weight416.60 g/mol
Exact Mass416.29
IUPAC Name[(2R,3S,5S)-5-[(1R)-1-hydroxydec-9-enyl]-2-pentyloxolan-3-yl] benzoate
SMILESC=CCCCCCCC[C@@H](O)[C@@H]1C[C@H](OC(=O)c2ccccc2)[C@@H](CCCCC)O1
InChIInChI=1S/C26H40O4/c1-3-5-7-8-9-10-15-18-22(27)24-20-25(23(29-24)19-12-6-4-2)30-26(28)21-16-13-11-14-17-21/h3,11,13-14,16-17,22-25,27H,1,4-10,12,15,18-20H2,2H3/t22-,23-,24+,25+/m1/s1
InChIKeyFHJPDCBNMVYEJO-NGSHPTGOSA-N
XLogP6.23
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.60
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S,5R)-5-(1-hydroxydec-9-enyl)-2-pentyloxolan-3-ol
CID 11781945
(2R,3R,5R)-5-[(1S)-1-hydroxydec-9-enyl]-2-pentyloxolan-3-ol
CID 53350173
[(2S,3S,5S)-5-(hydroxymethyl)-2-pentyloxolan-3-yl] benzoate
CID 11119887
[(2S,3S,5R)-2-pentyl-5-[(1R)-1-(2,2,2-trifluoroacetyl)oxyhex-5-enyl]oxolan-3-yl] 2,2,2-trifluoroacetate
CID 101365651
(2S,3S,5S)-5-[(1S)-1-hydroxyheptyl]-2-pentyloxolan-3-ol
CID 101465575
[(2S,3R,5R)-2-[(Z)-hex-3-enyl]-5-methyloxolan-3-yl] benzoate
CID 90364561
[(2S,3R,5R,6R)-5-benzoyloxy-2-methyl-6-pent-4-enoxyoxan-3-yl] benzoate
CID 164829804
(1R)-1-[(2R,5R,6R)-5-(methoxymethoxy)-6-tetradecyloxan-2-yl]pent-4-en-1-ol
CID 11177810
7-(3-octyloxiran-2-yl)heptyl benzoate
CID 101321651
2-(3-tetradecyloxiran-2-yl)ethyl benzoate
CID 101321661
methyl 8-[(2S,3R,5R)-3-hydroxy-5-(1-hydroxyhexyl)oxolan-2-yl]octanoate
CID 11221640
[(1R,2R,3S,4S)-4-benzoyloxy-3-(3-hydroxyoctyl)-2-(5-methoxy-5-oxopentyl)cyclopentyl] benzoate
CID 10674270

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5S)-5-[(1R)-1-hydroxydec-9-enyl]-2-pentyloxolan-3-yl] benzoate?
The IUPAC name of [(2R,3S,5S)-5-[(1R)-1-hydroxydec-9-enyl]-2-pentyloxolan-3-yl] benzoate (CID 11101790) is [(2R,3S,5S)-5-[(1R)-1-hydroxydec-9-enyl]-2-pentyloxolan-3-yl] benzoate.
What is the SMILES notation for [(2R,3S,5S)-5-[(1R)-1-hydroxydec-9-enyl]-2-pentyloxolan-3-yl] benzoate?
The canonical SMILES for [(2R,3S,5S)-5-[(1R)-1-hydroxydec-9-enyl]-2-pentyloxolan-3-yl] benzoate is C=CCCCCCCC[C@@H](O)[C@@H]1C[C@H](OC(=O)c2ccccc2)[C@@H](CCCCC)O1.
What is the InChIKey of [(2R,3S,5S)-5-[(1R)-1-hydroxydec-9-enyl]-2-pentyloxolan-3-yl] benzoate?
The InChIKey is FHJPDCBNMVYEJO-NGSHPTGOSA-N. The full InChI is InChI=1S/C26H40O4/c1-3-5-7-8-9-10-15-18-22(27)24-20-25(23(29-24)19-12-6-4-2)30-26(28)21-16-13-11-14-17-21/h3,11,13-14,16-17,22-25,27H,1,4-10,12,15,18-20H2,2H3/t22-,23-,24+,25+/m1/s1.
What are the key properties of [(2R,3S,5S)-5-[(1R)-1-hydroxydec-9-enyl]-2-pentyloxolan-3-yl] benzoate?
[(2R,3S,5S)-5-[(1R)-1-hydroxydec-9-enyl]-2-pentyloxolan-3-yl] benzoate has a molecular weight of 416.60 g/mol, XLogP of 6.23, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5S)-5-[(1R)-1-hydroxydec-9-enyl]-2-pentyloxolan-3-yl] benzoate is sourced from PubChem (CID 11101790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).