(2R)-2-(difluoromethyl)-4-[(13R)-13-hydroxy-13-[(2R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one

C35H62F2O5 — CID 53484078

IUPAC(2R)-2-(difluoromethyl)-4-[(13R)-13-hydroxy-13-[(2R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one
SMILESCCCCCCCCCCCC[C@@H](O)C1CC[C@H]([C@H](O)CCCCCCCCCCCCC2=C[C@H](C(F)F)OC2=O)O1
InChIInChI=1S/C35H62F2O5/c1-2-3-4-5-6-7-11-14-17-20-23-29(38)31-25-26-32(41-31)30(39)24-21-18-15-12-9-8-10-13-16-19-22-28-27-33(34(36)37)42-35(28)40/h27,29-34,38-39H,2-26H2,1H3/t29-,30-,31?,32-,33-/m1/s1
InChIKeyDYHBJIBXSBCFQD-YEJHYIGYSA-N
MW600.87 g/mol
LogP9.36
Rot. Bonds27

About (2R)-2-(difluoromethyl)-4-[(13R)-13-hydroxy-13-[(2R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one

(2R)-2-(difluoromethyl)-4-[(13R)-13-hydroxy-13-[(2R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one (PubChem CID 53484078) has the molecular formula C35H62F2O5 and a molecular weight of 600.87 g/mol. Its IUPAC name is (2R)-2-(difluoromethyl)-4-[(13R)-13-hydroxy-13-[(2R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one.

Molecular Properties

Compound Name(2R)-2-(difluoromethyl)-4-[(13R)-13-hydroxy-13-[(2R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one
PubChem CID53484078
Molecular FormulaC35H62F2O5
Molecular Weight600.87 g/mol
Exact Mass600.46
IUPAC Name(2R)-2-(difluoromethyl)-4-[(13R)-13-hydroxy-13-[(2R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one
SMILESCCCCCCCCCCCC[C@@H](O)C1CC[C@H]([C@H](O)CCCCCCCCCCCCC2=C[C@H](C(F)F)OC2=O)O1
InChIInChI=1S/C35H62F2O5/c1-2-3-4-5-6-7-11-14-17-20-23-29(38)31-25-26-32(41-31)30(39)24-21-18-15-12-9-8-10-13-16-19-22-28-27-33(34(36)37)42-35(28)40/h27,29-34,38-39H,2-26H2,1H3/t29-,30-,31?,32-,33-/m1/s1
InChIKeyDYHBJIBXSBCFQD-YEJHYIGYSA-N
XLogP9.36
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds27
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.87
LogP ≤ 59.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(difluoromethyl)-4-[(13R)-13-hydroxy-13-[(2R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one?
The IUPAC name of (2R)-2-(difluoromethyl)-4-[(13R)-13-hydroxy-13-[(2R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one (CID 53484078) is (2R)-2-(difluoromethyl)-4-[(13R)-13-hydroxy-13-[(2R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one.
What is the SMILES notation for (2R)-2-(difluoromethyl)-4-[(13R)-13-hydroxy-13-[(2R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one?
The canonical SMILES for (2R)-2-(difluoromethyl)-4-[(13R)-13-hydroxy-13-[(2R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one is CCCCCCCCCCCC[C@@H](O)C1CC[C@H]([C@H](O)CCCCCCCCCCCCC2=C[C@H](C(F)F)OC2=O)O1.
What is the InChIKey of (2R)-2-(difluoromethyl)-4-[(13R)-13-hydroxy-13-[(2R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one?
The InChIKey is DYHBJIBXSBCFQD-YEJHYIGYSA-N. The full InChI is InChI=1S/C35H62F2O5/c1-2-3-4-5-6-7-11-14-17-20-23-29(38)31-25-26-32(41-31)30(39)24-21-18-15-12-9-8-10-13-16-19-22-28-27-33(34(36)37)42-35(28)40/h27,29-34,38-39H,2-26H2,1H3/t29-,30-,31?,32-,33-/m1/s1.
What are the key properties of (2R)-2-(difluoromethyl)-4-[(13R)-13-hydroxy-13-[(2R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one?
(2R)-2-(difluoromethyl)-4-[(13R)-13-hydroxy-13-[(2R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one has a molecular weight of 600.87 g/mol, XLogP of 9.36, 27 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(difluoromethyl)-4-[(13R)-13-hydroxy-13-[(2R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one is sourced from PubChem (CID 53484078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).