(4S,6S)-4-hydroxy-6-[(10R)-10-hydroxy-5,7-dimethylundecyl]oxan-2-one

C18H34O4 — CID 139587362

IUPAC(4S,6S)-4-hydroxy-6-[(10R)-10-hydroxy-5,7-dimethylundecyl]oxan-2-one
SMILESCC(CCCC[C@H]1C[C@H](O)CC(=O)O1)CC(C)CC[C@@H](C)O
InChIInChI=1S/C18H34O4/c1-13(10-14(2)8-9-15(3)19)6-4-5-7-17-11-16(20)12-18(21)22-17/h13-17,19-20H,4-12H2,1-3H3/t13?,14?,15-,16+,17+/m1/s1
InChIKeyATWGXAMVMZHCKK-JWRYVHENSA-N
MW314.47 g/mol
LogP3.44
Rot. Bonds10

About (4S,6S)-4-hydroxy-6-[(10R)-10-hydroxy-5,7-dimethylundecyl]oxan-2-one

(4S,6S)-4-hydroxy-6-[(10R)-10-hydroxy-5,7-dimethylundecyl]oxan-2-one (PubChem CID 139587362) has the molecular formula C18H34O4 and a molecular weight of 314.47 g/mol. Its IUPAC name is (4S,6S)-4-hydroxy-6-[(10R)-10-hydroxy-5,7-dimethylundecyl]oxan-2-one.

Molecular Properties

Compound Name(4S,6S)-4-hydroxy-6-[(10R)-10-hydroxy-5,7-dimethylundecyl]oxan-2-one
PubChem CID139587362
Molecular FormulaC18H34O4
Molecular Weight314.47 g/mol
Exact Mass314.25
IUPAC Name(4S,6S)-4-hydroxy-6-[(10R)-10-hydroxy-5,7-dimethylundecyl]oxan-2-one
SMILESCC(CCCC[C@H]1C[C@H](O)CC(=O)O1)CC(C)CC[C@@H](C)O
InChIInChI=1S/C18H34O4/c1-13(10-14(2)8-9-15(3)19)6-4-5-7-17-11-16(20)12-18(21)22-17/h13-17,19-20H,4-12H2,1-3H3/t13?,14?,15-,16+,17+/m1/s1
InChIKeyATWGXAMVMZHCKK-JWRYVHENSA-N
XLogP3.44
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 53.44
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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Frequently Asked Questions

What is the IUPAC name of (4S,6S)-4-hydroxy-6-[(10R)-10-hydroxy-5,7-dimethylundecyl]oxan-2-one?
The IUPAC name of (4S,6S)-4-hydroxy-6-[(10R)-10-hydroxy-5,7-dimethylundecyl]oxan-2-one (CID 139587362) is (4S,6S)-4-hydroxy-6-[(10R)-10-hydroxy-5,7-dimethylundecyl]oxan-2-one.
What is the SMILES notation for (4S,6S)-4-hydroxy-6-[(10R)-10-hydroxy-5,7-dimethylundecyl]oxan-2-one?
The canonical SMILES for (4S,6S)-4-hydroxy-6-[(10R)-10-hydroxy-5,7-dimethylundecyl]oxan-2-one is CC(CCCC[C@H]1C[C@H](O)CC(=O)O1)CC(C)CC[C@@H](C)O.
What is the InChIKey of (4S,6S)-4-hydroxy-6-[(10R)-10-hydroxy-5,7-dimethylundecyl]oxan-2-one?
The InChIKey is ATWGXAMVMZHCKK-JWRYVHENSA-N. The full InChI is InChI=1S/C18H34O4/c1-13(10-14(2)8-9-15(3)19)6-4-5-7-17-11-16(20)12-18(21)22-17/h13-17,19-20H,4-12H2,1-3H3/t13?,14?,15-,16+,17+/m1/s1.
What are the key properties of (4S,6S)-4-hydroxy-6-[(10R)-10-hydroxy-5,7-dimethylundecyl]oxan-2-one?
(4S,6S)-4-hydroxy-6-[(10R)-10-hydroxy-5,7-dimethylundecyl]oxan-2-one has a molecular weight of 314.47 g/mol, XLogP of 3.44, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S)-4-hydroxy-6-[(10R)-10-hydroxy-5,7-dimethylundecyl]oxan-2-one is sourced from PubChem (CID 139587362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).