(2S)-2-[(2S)-2-hydroxy-4-oxotridecyl]-2,3-dihydropyran-6-one

C18H30O4 — CID 118723277

IUPAC(2S)-2-[(2S)-2-hydroxy-4-oxotridecyl]-2,3-dihydropyran-6-one
SMILESCCCCCCCCCC(=O)C[C@@H](O)C[C@@H]1CC=CC(=O)O1
InChIInChI=1S/C18H30O4/c1-2-3-4-5-6-7-8-10-15(19)13-16(20)14-17-11-9-12-18(21)22-17/h9,12,16-17,20H,2-8,10-11,13-14H2,1H3/t16-,17+/m1/s1
InChIKeyPSGRXCIJQHOXDC-SJORKVTESA-N
MW310.43 g/mol
LogP3.71
Rot. Bonds12

About (2S)-2-[(2S)-2-hydroxy-4-oxotridecyl]-2,3-dihydropyran-6-one

(2S)-2-[(2S)-2-hydroxy-4-oxotridecyl]-2,3-dihydropyran-6-one (PubChem CID 118723277) has the molecular formula C18H30O4 and a molecular weight of 310.43 g/mol. Its IUPAC name is (2S)-2-[(2S)-2-hydroxy-4-oxotridecyl]-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name(2S)-2-[(2S)-2-hydroxy-4-oxotridecyl]-2,3-dihydropyran-6-one
PubChem CID118723277
Molecular FormulaC18H30O4
Molecular Weight310.43 g/mol
Exact Mass310.21
IUPAC Name(2S)-2-[(2S)-2-hydroxy-4-oxotridecyl]-2,3-dihydropyran-6-one
SMILESCCCCCCCCCC(=O)C[C@@H](O)C[C@@H]1CC=CC(=O)O1
InChIInChI=1S/C18H30O4/c1-2-3-4-5-6-7-8-10-15(19)13-16(20)14-17-11-9-12-18(21)22-17/h9,12,16-17,20H,2-8,10-11,13-14H2,1H3/t16-,17+/m1/s1
InChIKeyPSGRXCIJQHOXDC-SJORKVTESA-N
XLogP3.71
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(2S)-2-hydroxy-4-oxotridecyl]-2,3-dihydropyran-6-one?
The IUPAC name of (2S)-2-[(2S)-2-hydroxy-4-oxotridecyl]-2,3-dihydropyran-6-one (CID 118723277) is (2S)-2-[(2S)-2-hydroxy-4-oxotridecyl]-2,3-dihydropyran-6-one.
What is the SMILES notation for (2S)-2-[(2S)-2-hydroxy-4-oxotridecyl]-2,3-dihydropyran-6-one?
The canonical SMILES for (2S)-2-[(2S)-2-hydroxy-4-oxotridecyl]-2,3-dihydropyran-6-one is CCCCCCCCCC(=O)C[C@@H](O)C[C@@H]1CC=CC(=O)O1.
What is the InChIKey of (2S)-2-[(2S)-2-hydroxy-4-oxotridecyl]-2,3-dihydropyran-6-one?
The InChIKey is PSGRXCIJQHOXDC-SJORKVTESA-N. The full InChI is InChI=1S/C18H30O4/c1-2-3-4-5-6-7-8-10-15(19)13-16(20)14-17-11-9-12-18(21)22-17/h9,12,16-17,20H,2-8,10-11,13-14H2,1H3/t16-,17+/m1/s1.
What are the key properties of (2S)-2-[(2S)-2-hydroxy-4-oxotridecyl]-2,3-dihydropyran-6-one?
(2S)-2-[(2S)-2-hydroxy-4-oxotridecyl]-2,3-dihydropyran-6-one has a molecular weight of 310.43 g/mol, XLogP of 3.71, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2S)-2-hydroxy-4-oxotridecyl]-2,3-dihydropyran-6-one is sourced from PubChem (CID 118723277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).