5-hydroxy-5-[(E,2R)-10-hydroxy-13-(2-hydroxy-5-oxo-2H-furan-4-yl)-2,6-dimethyltridec-6-enyl]-3-methylfuran-2-one

C24H36O7 — CID 163115691

IUPAC5-hydroxy-5-[(E,2R)-10-hydroxy-13-(2-hydroxy-5-oxo-2H-furan-4-yl)-2,6-dimethyltridec-6-enyl]-3-methylfuran-2-one
SMILESCC1=CC(O)(C[C@H](C)CCC/C(C)=C/CCC(O)CCCC2=CC(O)OC2=O)OC1=O
InChIInChI=1S/C24H36O7/c1-16(7-4-9-17(2)14-24(29)15-18(3)22(27)31-24)8-5-11-20(25)12-6-10-19-13-21(26)30-23(19)28/h8,13,15,17,20-21,25-26,29H,4-7,9-12,14H2,1-3H3/b16-8+/t17-,20?,21?,24?/m1/s1
InChIKeyYFNINSGGPRTKQA-CVDYUUOXSA-N
MW436.55 g/mol
LogP3.43
Rot. Bonds13

About 5-hydroxy-5-[(E,2R)-10-hydroxy-13-(2-hydroxy-5-oxo-2H-furan-4-yl)-2,6-dimethyltridec-6-enyl]-3-methylfuran-2-one

5-hydroxy-5-[(E,2R)-10-hydroxy-13-(2-hydroxy-5-oxo-2H-furan-4-yl)-2,6-dimethyltridec-6-enyl]-3-methylfuran-2-one (PubChem CID 163115691) has the molecular formula C24H36O7 and a molecular weight of 436.55 g/mol. Its IUPAC name is 5-hydroxy-5-[(E,2R)-10-hydroxy-13-(2-hydroxy-5-oxo-2H-furan-4-yl)-2,6-dimethyltridec-6-enyl]-3-methylfuran-2-one.

Molecular Properties

Compound Name5-hydroxy-5-[(E,2R)-10-hydroxy-13-(2-hydroxy-5-oxo-2H-furan-4-yl)-2,6-dimethyltridec-6-enyl]-3-methylfuran-2-one
PubChem CID163115691
Molecular FormulaC24H36O7
Molecular Weight436.55 g/mol
Exact Mass436.25
IUPAC Name5-hydroxy-5-[(E,2R)-10-hydroxy-13-(2-hydroxy-5-oxo-2H-furan-4-yl)-2,6-dimethyltridec-6-enyl]-3-methylfuran-2-one
SMILESCC1=CC(O)(C[C@H](C)CCC/C(C)=C/CCC(O)CCCC2=CC(O)OC2=O)OC1=O
InChIInChI=1S/C24H36O7/c1-16(7-4-9-17(2)14-24(29)15-18(3)22(27)31-24)8-5-11-20(25)12-6-10-19-13-21(26)30-23(19)28/h8,13,15,17,20-21,25-26,29H,4-7,9-12,14H2,1-3H3/b16-8+/t17-,20?,21?,24?/m1/s1
InChIKeyYFNINSGGPRTKQA-CVDYUUOXSA-N
XLogP3.43
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.55
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-5-[(E,2R)-10-hydroxy-13-(2-hydroxy-5-oxo-2H-furan-4-yl)-2,6-dimethyltridec-6-enyl]-3-methylfuran-2-one?
The IUPAC name of 5-hydroxy-5-[(E,2R)-10-hydroxy-13-(2-hydroxy-5-oxo-2H-furan-4-yl)-2,6-dimethyltridec-6-enyl]-3-methylfuran-2-one (CID 163115691) is 5-hydroxy-5-[(E,2R)-10-hydroxy-13-(2-hydroxy-5-oxo-2H-furan-4-yl)-2,6-dimethyltridec-6-enyl]-3-methylfuran-2-one.
What is the SMILES notation for 5-hydroxy-5-[(E,2R)-10-hydroxy-13-(2-hydroxy-5-oxo-2H-furan-4-yl)-2,6-dimethyltridec-6-enyl]-3-methylfuran-2-one?
The canonical SMILES for 5-hydroxy-5-[(E,2R)-10-hydroxy-13-(2-hydroxy-5-oxo-2H-furan-4-yl)-2,6-dimethyltridec-6-enyl]-3-methylfuran-2-one is CC1=CC(O)(C[C@H](C)CCC/C(C)=C/CCC(O)CCCC2=CC(O)OC2=O)OC1=O.
What is the InChIKey of 5-hydroxy-5-[(E,2R)-10-hydroxy-13-(2-hydroxy-5-oxo-2H-furan-4-yl)-2,6-dimethyltridec-6-enyl]-3-methylfuran-2-one?
The InChIKey is YFNINSGGPRTKQA-CVDYUUOXSA-N. The full InChI is InChI=1S/C24H36O7/c1-16(7-4-9-17(2)14-24(29)15-18(3)22(27)31-24)8-5-11-20(25)12-6-10-19-13-21(26)30-23(19)28/h8,13,15,17,20-21,25-26,29H,4-7,9-12,14H2,1-3H3/b16-8+/t17-,20?,21?,24?/m1/s1.
What are the key properties of 5-hydroxy-5-[(E,2R)-10-hydroxy-13-(2-hydroxy-5-oxo-2H-furan-4-yl)-2,6-dimethyltridec-6-enyl]-3-methylfuran-2-one?
5-hydroxy-5-[(E,2R)-10-hydroxy-13-(2-hydroxy-5-oxo-2H-furan-4-yl)-2,6-dimethyltridec-6-enyl]-3-methylfuran-2-one has a molecular weight of 436.55 g/mol, XLogP of 3.43, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-5-[(E,2R)-10-hydroxy-13-(2-hydroxy-5-oxo-2H-furan-4-yl)-2,6-dimethyltridec-6-enyl]-3-methylfuran-2-one is sourced from PubChem (CID 163115691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).