(2S)-2-methyl-4-[12-[(2S,5R)-5-[(Z,1R)-1,6,7-trihydroxyhexadec-10-enyl]oxolan-2-yl]dodecyl]-2H-furan-5-one

C37H66O6 — CID 10393904

IUPAC(2S)-2-methyl-4-[12-[(2S,5R)-5-[(Z,1R)-1,6,7-trihydroxyhexadec-10-enyl]oxolan-2-yl]dodecyl]-2H-furan-5-one
SMILESCCCCC/C=C\CCC(O)C(O)CCCC[C@@H](O)[C@H]1CC[C@H](CCCCCCCCCCCCC2=C[C@H](C)OC2=O)O1
InChIInChI=1S/C37H66O6/c1-3-4-5-6-11-16-19-24-33(38)34(39)25-20-21-26-35(40)36-28-27-32(43-36)23-18-15-13-10-8-7-9-12-14-17-22-31-29-30(2)42-37(31)41/h11,16,29-30,32-36,38-40H,3-10,12-15,17-28H2,1-2H3/b16-11-/t30-,32-,33?,34?,35+,36+/m0/s1
InChIKeySOGWLSYPOCAMCB-UXWXETMMSA-N
MW606.93 g/mol
LogP8.65
Rot. Bonds27

About (2S)-2-methyl-4-[12-[(2S,5R)-5-[(Z,1R)-1,6,7-trihydroxyhexadec-10-enyl]oxolan-2-yl]dodecyl]-2H-furan-5-one

(2S)-2-methyl-4-[12-[(2S,5R)-5-[(Z,1R)-1,6,7-trihydroxyhexadec-10-enyl]oxolan-2-yl]dodecyl]-2H-furan-5-one (PubChem CID 10393904) has the molecular formula C37H66O6 and a molecular weight of 606.93 g/mol. Its IUPAC name is (2S)-2-methyl-4-[12-[(2S,5R)-5-[(Z,1R)-1,6,7-trihydroxyhexadec-10-enyl]oxolan-2-yl]dodecyl]-2H-furan-5-one.

Molecular Properties

Compound Name(2S)-2-methyl-4-[12-[(2S,5R)-5-[(Z,1R)-1,6,7-trihydroxyhexadec-10-enyl]oxolan-2-yl]dodecyl]-2H-furan-5-one
PubChem CID10393904
Molecular FormulaC37H66O6
Molecular Weight606.93 g/mol
Exact Mass606.49
IUPAC Name(2S)-2-methyl-4-[12-[(2S,5R)-5-[(Z,1R)-1,6,7-trihydroxyhexadec-10-enyl]oxolan-2-yl]dodecyl]-2H-furan-5-one
SMILESCCCCC/C=C\CCC(O)C(O)CCCC[C@@H](O)[C@H]1CC[C@H](CCCCCCCCCCCCC2=C[C@H](C)OC2=O)O1
InChIInChI=1S/C37H66O6/c1-3-4-5-6-11-16-19-24-33(38)34(39)25-20-21-26-35(40)36-28-27-32(43-36)23-18-15-13-10-8-7-9-12-14-17-22-31-29-30(2)42-37(31)41/h11,16,29-30,32-36,38-40H,3-10,12-15,17-28H2,1-2H3/b16-11-/t30-,32-,33?,34?,35+,36+/m0/s1
InChIKeySOGWLSYPOCAMCB-UXWXETMMSA-N
XLogP8.65
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds27
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.93
LogP ≤ 58.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-2-methyl-4-[12-[(2S,5R)-5-[(Z,1R)-1,6,7-trihydroxyhexadec-10-enyl]oxolan-2-yl]dodecyl]-2H-furan-5-one with MolForge

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Related Compounds

(2S)-2-methyl-4-[7-[(2R,5S)-5-[(1S,4R,5R)-1,4,5-trihydroxynonadecyl]oxolan-2-yl]heptyl]-2H-furan-5-one
CID 101423931
(2R)-2-methyl-4-[(2S,10R,11S)-2,10,11-trihydroxy-14-[(2R,5R)-5-[(Z,1S)-1-hydroxytetradec-9-enyl]oxolan-2-yl]tetradecyl]-2H-furan-5-one
CID 162877126
(2S)-4-[(2S)-2-hydroxy-12-[(2S,5R)-5-[(1S,8S,9R)-1,8,9-trihydroxytetradecyl]oxolan-2-yl]dodecyl]-2-methyl-2H-furan-5-one
CID 154497046
4-(12,13-dihydroxydotriacont-16-enyl)-2-methyl-2H-furan-5-one
CID 163015609
(2S)-2-methyl-4-[(2R,5R,6R)-2,5,6-trihydroxy-11-[(2S,5R)-5-[(1S)-1-hydroxypentadecyl]oxolan-2-yl]undecyl]-2H-furan-5-one
CID 163009920
4-[(11S,12S,15Z,19Z)-11,12-dihydroxydotriaconta-15,19-dienyl]-2-methyl-2H-furan-5-one
CID 10603239
(2S)-4-[(2R)-2-hydroxy-14-[(2R,5S)-5-[(Z,1S,7R,8S)-1,7,8-trihydroxydodec-4-enyl]oxolan-2-yl]tetradecyl]-2-methyl-2H-furan-5-one
CID 163029931
(2R)-4-[(2S)-2-hydroxy-9-[(2S,5S)-5-[(1R,4R,5R)-1,4,5-trihydroxyheptadecyl]oxolan-2-yl]nonyl]-2-methyl-2H-furan-5-one
CID 162943454
(2R)-4-[(2S)-2-hydroxy-7-[(2R,5R)-5-[(1S,4R,5R)-1,4,5-trihydroxynonadecyl]oxolan-2-yl]heptyl]-2-methyl-2H-furan-5-one
CID 162976104
(2R)-4-[(2S)-2-hydroxy-6-[(2S,5S)-5-[(1S,4S,5S)-1,4,5-trihydroxyundecyl]oxolan-2-yl]hexyl]-2-methyl-2H-furan-5-one
CID 163050748
(2S)-4-[(2R)-2-hydroxy-7-[(2S,5R)-5-[(1S)-1,4,5-trihydroxynonadecyl]oxolan-2-yl]heptyl]-2-methyl-2H-furan-5-one
CID 46878354
(2S)-4-[13-hydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one
CID 101218919

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-4-[12-[(2S,5R)-5-[(Z,1R)-1,6,7-trihydroxyhexadec-10-enyl]oxolan-2-yl]dodecyl]-2H-furan-5-one?
The IUPAC name of (2S)-2-methyl-4-[12-[(2S,5R)-5-[(Z,1R)-1,6,7-trihydroxyhexadec-10-enyl]oxolan-2-yl]dodecyl]-2H-furan-5-one (CID 10393904) is (2S)-2-methyl-4-[12-[(2S,5R)-5-[(Z,1R)-1,6,7-trihydroxyhexadec-10-enyl]oxolan-2-yl]dodecyl]-2H-furan-5-one.
What is the SMILES notation for (2S)-2-methyl-4-[12-[(2S,5R)-5-[(Z,1R)-1,6,7-trihydroxyhexadec-10-enyl]oxolan-2-yl]dodecyl]-2H-furan-5-one?
The canonical SMILES for (2S)-2-methyl-4-[12-[(2S,5R)-5-[(Z,1R)-1,6,7-trihydroxyhexadec-10-enyl]oxolan-2-yl]dodecyl]-2H-furan-5-one is CCCCC/C=C\CCC(O)C(O)CCCC[C@@H](O)[C@H]1CC[C@H](CCCCCCCCCCCCC2=C[C@H](C)OC2=O)O1.
What is the InChIKey of (2S)-2-methyl-4-[12-[(2S,5R)-5-[(Z,1R)-1,6,7-trihydroxyhexadec-10-enyl]oxolan-2-yl]dodecyl]-2H-furan-5-one?
The InChIKey is SOGWLSYPOCAMCB-UXWXETMMSA-N. The full InChI is InChI=1S/C37H66O6/c1-3-4-5-6-11-16-19-24-33(38)34(39)25-20-21-26-35(40)36-28-27-32(43-36)23-18-15-13-10-8-7-9-12-14-17-22-31-29-30(2)42-37(31)41/h11,16,29-30,32-36,38-40H,3-10,12-15,17-28H2,1-2H3/b16-11-/t30-,32-,33?,34?,35+,36+/m0/s1.
What are the key properties of (2S)-2-methyl-4-[12-[(2S,5R)-5-[(Z,1R)-1,6,7-trihydroxyhexadec-10-enyl]oxolan-2-yl]dodecyl]-2H-furan-5-one?
(2S)-2-methyl-4-[12-[(2S,5R)-5-[(Z,1R)-1,6,7-trihydroxyhexadec-10-enyl]oxolan-2-yl]dodecyl]-2H-furan-5-one has a molecular weight of 606.93 g/mol, XLogP of 8.65, 27 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-4-[12-[(2S,5R)-5-[(Z,1R)-1,6,7-trihydroxyhexadec-10-enyl]oxolan-2-yl]dodecyl]-2H-furan-5-one is sourced from PubChem (CID 10393904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).