(4S,5S)-4-hydroxy-5-[(2R)-2-hydroxy-2-methylheptadecyl]-5-methyloxolan-2-one

C23H44O4 — CID 57379692

IUPAC(4S,5S)-4-hydroxy-5-[(2R)-2-hydroxy-2-methylheptadecyl]-5-methyloxolan-2-one
SMILESCCCCCCCCCCCCCCC[C@@](C)(O)C[C@]1(C)OC(=O)C[C@@H]1O
InChIInChI=1S/C23H44O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(2,26)19-23(3)20(24)18-21(25)27-23/h20,24,26H,4-19H2,1-3H3/t20-,22+,23-/m0/s1
InChIKeyVDAOHBVAEDBKOA-WWNPGLIZSA-N
MW384.60 g/mol
LogP5.68
Rot. Bonds16

About (4S,5S)-4-hydroxy-5-[(2R)-2-hydroxy-2-methylheptadecyl]-5-methyloxolan-2-one

(4S,5S)-4-hydroxy-5-[(2R)-2-hydroxy-2-methylheptadecyl]-5-methyloxolan-2-one (PubChem CID 57379692) has the molecular formula C23H44O4 and a molecular weight of 384.60 g/mol. Its IUPAC name is (4S,5S)-4-hydroxy-5-[(2R)-2-hydroxy-2-methylheptadecyl]-5-methyloxolan-2-one.

Molecular Properties

Compound Name(4S,5S)-4-hydroxy-5-[(2R)-2-hydroxy-2-methylheptadecyl]-5-methyloxolan-2-one
PubChem CID57379692
Molecular FormulaC23H44O4
Molecular Weight384.60 g/mol
Exact Mass384.32
IUPAC Name(4S,5S)-4-hydroxy-5-[(2R)-2-hydroxy-2-methylheptadecyl]-5-methyloxolan-2-one
SMILESCCCCCCCCCCCCCCC[C@@](C)(O)C[C@]1(C)OC(=O)C[C@@H]1O
InChIInChI=1S/C23H44O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(2,26)19-23(3)20(24)18-21(25)27-23/h20,24,26H,4-19H2,1-3H3/t20-,22+,23-/m0/s1
InChIKeyVDAOHBVAEDBKOA-WWNPGLIZSA-N
XLogP5.68
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.60
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4R,5R)-4-hydroxy-5-[(2S)-2-hydroxy-2-methyl-12-phenyldodecyl]-5-methyloxolan-2-one
CID 71619110
13-methylheptacosan-13-ol
CID 87343529
4,7-dimethylpentadecane-4,7-diol
CID 89335583
2,5-dimethyloctadecane-2,5-diol
CID 90439837
1-(2-hydroxy-2-methyldodecyl)sulfinyl-2-methyldodecan-2-ol
CID 172710491
3-methyl-1-sulfanylnonan-3-ol
CID 142712851
3-(2,2-diethyldodecyl)oxolane-2,5-dione
CID 90097470
11-hydroxy-6,6-dimethyl-9-(2-methyloctan-2-yl)-4,5,5a,11b-tetrahydro-1H-oxepino[4,5-c]chromen-2-one
CID 123178354
azane;3-methylhenicosan-3-ol;hydrochloride
CID 173459542
4-hydroxy-4-methyltetradecan-2-one
CID 174972394
(3aR,6aS)-4-[(E)-3-ethyl-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 143714116
(2S)-2-hexyl-2-methyldecanethioic S-acid
CID 54063202

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-hydroxy-5-[(2R)-2-hydroxy-2-methylheptadecyl]-5-methyloxolan-2-one?
The IUPAC name of (4S,5S)-4-hydroxy-5-[(2R)-2-hydroxy-2-methylheptadecyl]-5-methyloxolan-2-one (CID 57379692) is (4S,5S)-4-hydroxy-5-[(2R)-2-hydroxy-2-methylheptadecyl]-5-methyloxolan-2-one.
What is the SMILES notation for (4S,5S)-4-hydroxy-5-[(2R)-2-hydroxy-2-methylheptadecyl]-5-methyloxolan-2-one?
The canonical SMILES for (4S,5S)-4-hydroxy-5-[(2R)-2-hydroxy-2-methylheptadecyl]-5-methyloxolan-2-one is CCCCCCCCCCCCCCC[C@@](C)(O)C[C@]1(C)OC(=O)C[C@@H]1O.
What is the InChIKey of (4S,5S)-4-hydroxy-5-[(2R)-2-hydroxy-2-methylheptadecyl]-5-methyloxolan-2-one?
The InChIKey is VDAOHBVAEDBKOA-WWNPGLIZSA-N. The full InChI is InChI=1S/C23H44O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(2,26)19-23(3)20(24)18-21(25)27-23/h20,24,26H,4-19H2,1-3H3/t20-,22+,23-/m0/s1.
What are the key properties of (4S,5S)-4-hydroxy-5-[(2R)-2-hydroxy-2-methylheptadecyl]-5-methyloxolan-2-one?
(4S,5S)-4-hydroxy-5-[(2R)-2-hydroxy-2-methylheptadecyl]-5-methyloxolan-2-one has a molecular weight of 384.60 g/mol, XLogP of 5.68, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4-hydroxy-5-[(2R)-2-hydroxy-2-methylheptadecyl]-5-methyloxolan-2-one is sourced from PubChem (CID 57379692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).