(2S)-2-methyl-4-[(2R,13S)-2,8,13-trihydroxytetradecyl]-2H-furan-5-one

C19H34O5 — CID 58867897

IUPAC(2S)-2-methyl-4-[(2R,13S)-2,8,13-trihydroxytetradecyl]-2H-furan-5-one
SMILESC[C@H](O)CCCCC(O)CCCCC[C@@H](O)CC1=C[C@H](C)OC1=O
InChIInChI=1S/C19H34O5/c1-14(20)8-6-7-10-17(21)9-4-3-5-11-18(22)13-16-12-15(2)24-19(16)23/h12,14-15,17-18,20-22H,3-11,13H2,1-2H3/t14-,15-,17?,18+/m0/s1
InChIKeyNALOREGWVQPGRV-GQVHFNONSA-N
MW342.48 g/mol
LogP2.86
Rot. Bonds13

About (2S)-2-methyl-4-[(2R,13S)-2,8,13-trihydroxytetradecyl]-2H-furan-5-one

(2S)-2-methyl-4-[(2R,13S)-2,8,13-trihydroxytetradecyl]-2H-furan-5-one (PubChem CID 58867897) has the molecular formula C19H34O5 and a molecular weight of 342.48 g/mol. Its IUPAC name is (2S)-2-methyl-4-[(2R,13S)-2,8,13-trihydroxytetradecyl]-2H-furan-5-one.

Molecular Properties

Compound Name(2S)-2-methyl-4-[(2R,13S)-2,8,13-trihydroxytetradecyl]-2H-furan-5-one
PubChem CID58867897
Molecular FormulaC19H34O5
Molecular Weight342.48 g/mol
Exact Mass342.24
IUPAC Name(2S)-2-methyl-4-[(2R,13S)-2,8,13-trihydroxytetradecyl]-2H-furan-5-one
SMILESC[C@H](O)CCCCC(O)CCCCC[C@@H](O)CC1=C[C@H](C)OC1=O
InChIInChI=1S/C19H34O5/c1-14(20)8-6-7-10-17(21)9-4-3-5-11-18(22)13-16-12-15(2)24-19(16)23/h12,14-15,17-18,20-22H,3-11,13H2,1-2H3/t14-,15-,17?,18+/m0/s1
InChIKeyNALOREGWVQPGRV-GQVHFNONSA-N
XLogP2.86
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 52.86
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,13S)-2,8,13-trihydroxytetradecyl]-2H-furan-5-one?
The IUPAC name of (2S)-2-methyl-4-[(2R,13S)-2,8,13-trihydroxytetradecyl]-2H-furan-5-one (CID 58867897) is (2S)-2-methyl-4-[(2R,13S)-2,8,13-trihydroxytetradecyl]-2H-furan-5-one.
What is the SMILES notation for (2S)-2-methyl-4-[(2R,13S)-2,8,13-trihydroxytetradecyl]-2H-furan-5-one?
The canonical SMILES for (2S)-2-methyl-4-[(2R,13S)-2,8,13-trihydroxytetradecyl]-2H-furan-5-one is C[C@H](O)CCCCC(O)CCCCC[C@@H](O)CC1=C[C@H](C)OC1=O.
What is the InChIKey of (2S)-2-methyl-4-[(2R,13S)-2,8,13-trihydroxytetradecyl]-2H-furan-5-one?
The InChIKey is NALOREGWVQPGRV-GQVHFNONSA-N. The full InChI is InChI=1S/C19H34O5/c1-14(20)8-6-7-10-17(21)9-4-3-5-11-18(22)13-16-12-15(2)24-19(16)23/h12,14-15,17-18,20-22H,3-11,13H2,1-2H3/t14-,15-,17?,18+/m0/s1.
What are the key properties of (2S)-2-methyl-4-[(2R,13S)-2,8,13-trihydroxytetradecyl]-2H-furan-5-one?
(2S)-2-methyl-4-[(2R,13S)-2,8,13-trihydroxytetradecyl]-2H-furan-5-one has a molecular weight of 342.48 g/mol, XLogP of 2.86, 13 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,13S)-2,8,13-trihydroxytetradecyl]-2H-furan-5-one is sourced from PubChem (CID 58867897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).