(2S)-3-hydroxy-2-[(Z)-octadec-3-enyl]-4-prop-1-enoxy-2H-furan-5-one

C25H42O4 — CID 67688342

IUPAC(2S)-3-hydroxy-2-[(Z)-octadec-3-enyl]-4-prop-1-enoxy-2H-furan-5-one
SMILESCC=COC1=C(O)[C@H](CC/C=C\CCCCCCCCCCCCCC)OC1=O
InChIInChI=1S/C25H42O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-23(26)24(25(27)29-22)28-21-4-2/h4,17-18,21-22,26H,3,5-16,19-20H2,1-2H3/b18-17-,21-4?/t22-/m0/s1
InChIKeyVKVIPBBYDKMBDO-NTGXVDBZSA-N
MW406.61 g/mol
LogP7.66
Rot. Bonds18

About (2S)-3-hydroxy-2-[(Z)-octadec-3-enyl]-4-prop-1-enoxy-2H-furan-5-one

(2S)-3-hydroxy-2-[(Z)-octadec-3-enyl]-4-prop-1-enoxy-2H-furan-5-one (PubChem CID 67688342) has the molecular formula C25H42O4 and a molecular weight of 406.61 g/mol. Its IUPAC name is (2S)-3-hydroxy-2-[(Z)-octadec-3-enyl]-4-prop-1-enoxy-2H-furan-5-one.

Molecular Properties

Compound Name(2S)-3-hydroxy-2-[(Z)-octadec-3-enyl]-4-prop-1-enoxy-2H-furan-5-one
PubChem CID67688342
Molecular FormulaC25H42O4
Molecular Weight406.61 g/mol
Exact Mass406.31
IUPAC Name(2S)-3-hydroxy-2-[(Z)-octadec-3-enyl]-4-prop-1-enoxy-2H-furan-5-one
SMILESCC=COC1=C(O)[C@H](CC/C=C\CCCCCCCCCCCCCC)OC1=O
InChIInChI=1S/C25H42O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-23(26)24(25(27)29-22)28-21-4-2/h4,17-18,21-22,26H,3,5-16,19-20H2,1-2H3/b18-17-,21-4?/t22-/m0/s1
InChIKeyVKVIPBBYDKMBDO-NTGXVDBZSA-N
XLogP7.66
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.61
LogP ≤ 57.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2R)-3-hydroxy-2-(hydroxymethyl)-4-[(E)-octadec-8-enoyl]-2H-furan-5-one
CID 101147221
4-non-3-enyloxetan-2-one
CID 78148877
3-oct-1-enyloxiran-2-one
CID 90850629
prop-1-enyl (Z)-octadec-9-enoate
CID 139967723
[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] (E)-octadec-9-enoate
CID 54708297
octadeca-2,10-diene
CID 54270716
(2E,8Z)-pentadeca-2,8-diene
CID 173032001
nonacos-7-ene
CID 71381021
(Z)-triacont-9-ene
CID 57484178
hexacont-21-ene
CID 54293076
pentacos-9-ene
CID 25201650
(Z)-heptadec-8-ene
CID 5352243

Frequently Asked Questions

What is the IUPAC name of (2S)-3-hydroxy-2-[(Z)-octadec-3-enyl]-4-prop-1-enoxy-2H-furan-5-one?
The IUPAC name of (2S)-3-hydroxy-2-[(Z)-octadec-3-enyl]-4-prop-1-enoxy-2H-furan-5-one (CID 67688342) is (2S)-3-hydroxy-2-[(Z)-octadec-3-enyl]-4-prop-1-enoxy-2H-furan-5-one.
What is the SMILES notation for (2S)-3-hydroxy-2-[(Z)-octadec-3-enyl]-4-prop-1-enoxy-2H-furan-5-one?
The canonical SMILES for (2S)-3-hydroxy-2-[(Z)-octadec-3-enyl]-4-prop-1-enoxy-2H-furan-5-one is CC=COC1=C(O)[C@H](CC/C=C\CCCCCCCCCCCCCC)OC1=O.
What is the InChIKey of (2S)-3-hydroxy-2-[(Z)-octadec-3-enyl]-4-prop-1-enoxy-2H-furan-5-one?
The InChIKey is VKVIPBBYDKMBDO-NTGXVDBZSA-N. The full InChI is InChI=1S/C25H42O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-23(26)24(25(27)29-22)28-21-4-2/h4,17-18,21-22,26H,3,5-16,19-20H2,1-2H3/b18-17-,21-4?/t22-/m0/s1.
What are the key properties of (2S)-3-hydroxy-2-[(Z)-octadec-3-enyl]-4-prop-1-enoxy-2H-furan-5-one?
(2S)-3-hydroxy-2-[(Z)-octadec-3-enyl]-4-prop-1-enoxy-2H-furan-5-one has a molecular weight of 406.61 g/mol, XLogP of 7.66, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-hydroxy-2-[(Z)-octadec-3-enyl]-4-prop-1-enoxy-2H-furan-5-one is sourced from PubChem (CID 67688342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).