(2S)-2-methyl-4-[(2R,8S,16S)-2,8,16-trihydroxytriacontyl]-2H-furan-5-one

C35H66O5 — CID 44559076

IUPAC(2S)-2-methyl-4-[(2R,8S,16S)-2,8,16-trihydroxytriacontyl]-2H-furan-5-one
SMILESCCCCCCCCCCCCCC[C@H](O)CCCCCCC[C@H](O)CCCCC[C@@H](O)CC1=C[C@H](C)OC1=O
InChIInChI=1S/C35H66O5/c1-3-4-5-6-7-8-9-10-11-12-14-18-23-32(36)24-19-15-13-16-20-25-33(37)26-21-17-22-27-34(38)29-31-28-30(2)40-35(31)39/h28,30,32-34,36-38H,3-27,29H2,1-2H3/t30-,32-,33-,34+/m0/s1
InChIKeyOKFLZRPANVZVIQ-KNYYLJOQSA-N
MW566.91 g/mol
LogP9.10
Rot. Bonds29

About (2S)-2-methyl-4-[(2R,8S,16S)-2,8,16-trihydroxytriacontyl]-2H-furan-5-one

(2S)-2-methyl-4-[(2R,8S,16S)-2,8,16-trihydroxytriacontyl]-2H-furan-5-one (PubChem CID 44559076) has the molecular formula C35H66O5 and a molecular weight of 566.91 g/mol. Its IUPAC name is (2S)-2-methyl-4-[(2R,8S,16S)-2,8,16-trihydroxytriacontyl]-2H-furan-5-one.

Molecular Properties

Compound Name(2S)-2-methyl-4-[(2R,8S,16S)-2,8,16-trihydroxytriacontyl]-2H-furan-5-one
PubChem CID44559076
Molecular FormulaC35H66O5
Molecular Weight566.91 g/mol
Exact Mass566.49
IUPAC Name(2S)-2-methyl-4-[(2R,8S,16S)-2,8,16-trihydroxytriacontyl]-2H-furan-5-one
SMILESCCCCCCCCCCCCCC[C@H](O)CCCCCCC[C@H](O)CCCCC[C@@H](O)CC1=C[C@H](C)OC1=O
InChIInChI=1S/C35H66O5/c1-3-4-5-6-7-8-9-10-11-12-14-18-23-32(36)24-19-15-13-16-20-25-33(37)26-21-17-22-27-34(38)29-31-28-30(2)40-35(31)39/h28,30,32-34,36-38H,3-27,29H2,1-2H3/t30-,32-,33-,34+/m0/s1
InChIKeyOKFLZRPANVZVIQ-KNYYLJOQSA-N
XLogP9.10
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds29
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.91
LogP ≤ 59.10
H-Bond Donors ≤ 53
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 (2S)-2-methyl-4-[(2R,8S,16S)-2,8,16-trihydroxytriacontyl]-2H-furan-5-one?
The IUPAC name of (2S)-2-methyl-4-[(2R,8S,16S)-2,8,16-trihydroxytriacontyl]-2H-furan-5-one (CID 44559076) is (2S)-2-methyl-4-[(2R,8S,16S)-2,8,16-trihydroxytriacontyl]-2H-furan-5-one.
What is the SMILES notation for (2S)-2-methyl-4-[(2R,8S,16S)-2,8,16-trihydroxytriacontyl]-2H-furan-5-one?
The canonical SMILES for (2S)-2-methyl-4-[(2R,8S,16S)-2,8,16-trihydroxytriacontyl]-2H-furan-5-one is CCCCCCCCCCCCCC[C@H](O)CCCCCCC[C@H](O)CCCCC[C@@H](O)CC1=C[C@H](C)OC1=O.
What is the InChIKey of (2S)-2-methyl-4-[(2R,8S,16S)-2,8,16-trihydroxytriacontyl]-2H-furan-5-one?
The InChIKey is OKFLZRPANVZVIQ-KNYYLJOQSA-N. The full InChI is InChI=1S/C35H66O5/c1-3-4-5-6-7-8-9-10-11-12-14-18-23-32(36)24-19-15-13-16-20-25-33(37)26-21-17-22-27-34(38)29-31-28-30(2)40-35(31)39/h28,30,32-34,36-38H,3-27,29H2,1-2H3/t30-,32-,33-,34+/m0/s1.
What are the key properties of (2S)-2-methyl-4-[(2R,8S,16S)-2,8,16-trihydroxytriacontyl]-2H-furan-5-one?
(2S)-2-methyl-4-[(2R,8S,16S)-2,8,16-trihydroxytriacontyl]-2H-furan-5-one has a molecular weight of 566.91 g/mol, XLogP of 9.10, 29 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-4-[(2R,8S,16S)-2,8,16-trihydroxytriacontyl]-2H-furan-5-one is sourced from PubChem (CID 44559076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).