[(2S,3R,5R)-2-[(Z)-hex-3-enyl]-5-methyloxolan-3-yl] benzoate

C18H24O3 — CID 90364561

IUPAC[(2S,3R,5R)-2-[(Z)-hex-3-enyl]-5-methyloxolan-3-yl] benzoate
SMILESCC/C=C\CC[C@@H]1O[C@H](C)C[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C18H24O3/c1-3-4-5-9-12-16-17(13-14(2)20-16)21-18(19)15-10-7-6-8-11-15/h4-8,10-11,14,16-17H,3,9,12-13H2,1-2H3/b5-4-/t14-,16+,17-/m1/s1
InChIKeyHHKJJCIFKLYAEP-SOKBFDDESA-N
MW288.39 g/mol
LogP4.14
Rot. Bonds6

About [(2S,3R,5R)-2-[(Z)-hex-3-enyl]-5-methyloxolan-3-yl] benzoate

[(2S,3R,5R)-2-[(Z)-hex-3-enyl]-5-methyloxolan-3-yl] benzoate (PubChem CID 90364561) has the molecular formula C18H24O3 and a molecular weight of 288.39 g/mol. Its IUPAC name is [(2S,3R,5R)-2-[(Z)-hex-3-enyl]-5-methyloxolan-3-yl] benzoate.

Molecular Properties

Compound Name[(2S,3R,5R)-2-[(Z)-hex-3-enyl]-5-methyloxolan-3-yl] benzoate
PubChem CID90364561
Molecular FormulaC18H24O3
Molecular Weight288.39 g/mol
Exact Mass288.17
IUPAC Name[(2S,3R,5R)-2-[(Z)-hex-3-enyl]-5-methyloxolan-3-yl] benzoate
SMILESCC/C=C\CC[C@@H]1O[C@H](C)C[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C18H24O3/c1-3-4-5-9-12-16-17(13-14(2)20-16)21-18(19)15-10-7-6-8-11-15/h4-8,10-11,14,16-17H,3,9,12-13H2,1-2H3/b5-4-/t14-,16+,17-/m1/s1
InChIKeyHHKJJCIFKLYAEP-SOKBFDDESA-N
XLogP4.14
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(3S,4S,6R)-3-benzoyloxy-2,6-dimethyloxan-4-yl] benzoate
CID 21307881
[(2R,3S,5S)-2-(benzoyloxymethyl)-5-methyloxolan-3-yl] 3,4-dimethylbenzoate
CID 70667366
[(2S,3S,5S)-5-(hydroxymethyl)-2-pentyloxolan-3-yl] benzoate
CID 11119887
[(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-6-[(Z)-hex-3-enoxy]-2-(hydroxymethyl)oxan-3-yl] benzoate
CID 11692701
O-[(2R,3R,5S)-2-(hydroxymethyl)-5-methyloxolan-3-yl] benzenecarbothioate
CID 88976423
[(2R,3R,4S,6R)-2-acetyloxy-3-benzoyloxy-6-methyloxan-4-yl] benzoate
CID 67552808
[(1R,2R,3R,4S)-4-benzoyloxy-3-(hydroxymethyl)-2-[(2Z,5Z,8Z)-undeca-2,5,8-trienyl]cyclopentyl] benzoate
CID 101060917
[(2R,4S,5R,8S)-8-[(1S)-1-bromopropyl]-5-hydroxy-2-methyloxocan-4-yl] benzoate
CID 56959018
[(3R,6R)-5-benzoyloxy-6-ethoxy-2-methyloxan-3-yl] benzoate
CID 144528494
[(2R,3S,5S)-5-[(1R)-1-hydroxydec-9-enyl]-2-pentyloxolan-3-yl] benzoate
CID 11101790
[(2S,3S,4S,5R,6S)-4,5-dibenzoyloxy-6-(hydroxymethyl)-2-[(E)-5-methoxy-5-oxopent-3-enyl]oxan-3-yl] benzoate
CID 167099106
[(2R,3S,5R)-5-(bromomethyl)-2-methyloxolan-3-yl] benzoate
CID 10756540

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,5R)-2-[(Z)-hex-3-enyl]-5-methyloxolan-3-yl] benzoate?
The IUPAC name of [(2S,3R,5R)-2-[(Z)-hex-3-enyl]-5-methyloxolan-3-yl] benzoate (CID 90364561) is [(2S,3R,5R)-2-[(Z)-hex-3-enyl]-5-methyloxolan-3-yl] benzoate.
What is the SMILES notation for [(2S,3R,5R)-2-[(Z)-hex-3-enyl]-5-methyloxolan-3-yl] benzoate?
The canonical SMILES for [(2S,3R,5R)-2-[(Z)-hex-3-enyl]-5-methyloxolan-3-yl] benzoate is CC/C=C\CC[C@@H]1O[C@H](C)C[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(2S,3R,5R)-2-[(Z)-hex-3-enyl]-5-methyloxolan-3-yl] benzoate?
The InChIKey is HHKJJCIFKLYAEP-SOKBFDDESA-N. The full InChI is InChI=1S/C18H24O3/c1-3-4-5-9-12-16-17(13-14(2)20-16)21-18(19)15-10-7-6-8-11-15/h4-8,10-11,14,16-17H,3,9,12-13H2,1-2H3/b5-4-/t14-,16+,17-/m1/s1.
What are the key properties of [(2S,3R,5R)-2-[(Z)-hex-3-enyl]-5-methyloxolan-3-yl] benzoate?
[(2S,3R,5R)-2-[(Z)-hex-3-enyl]-5-methyloxolan-3-yl] benzoate has a molecular weight of 288.39 g/mol, XLogP of 4.14, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,5R)-2-[(Z)-hex-3-enyl]-5-methyloxolan-3-yl] benzoate is sourced from PubChem (CID 90364561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).