(4S)-4-[(1S)-1-hydroxypentadecyl]-2,2-dimethyl-1,3-dioxan-5-one

C21H40O4 — CID 11653333

IUPAC(4S)-4-[(1S)-1-hydroxypentadecyl]-2,2-dimethyl-1,3-dioxan-5-one
SMILESCCCCCCCCCCCCCC[C@H](O)[C@@H]1OC(C)(C)OCC1=O
InChIInChI=1S/C21H40O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-18(22)20-19(23)17-24-21(2,3)25-20/h18,20,22H,4-17H2,1-3H3/t18-,20-/m0/s1
InChIKeyOGMAQAUWZZIVQN-ICSRJNTNSA-N
MW356.55 g/mol
LogP5.16
Rot. Bonds14

About (4S)-4-[(1S)-1-hydroxypentadecyl]-2,2-dimethyl-1,3-dioxan-5-one

(4S)-4-[(1S)-1-hydroxypentadecyl]-2,2-dimethyl-1,3-dioxan-5-one (PubChem CID 11653333) has the molecular formula C21H40O4 and a molecular weight of 356.55 g/mol. Its IUPAC name is (4S)-4-[(1S)-1-hydroxypentadecyl]-2,2-dimethyl-1,3-dioxan-5-one.

Molecular Properties

Compound Name(4S)-4-[(1S)-1-hydroxypentadecyl]-2,2-dimethyl-1,3-dioxan-5-one
PubChem CID11653333
Molecular FormulaC21H40O4
Molecular Weight356.55 g/mol
Exact Mass356.29
IUPAC Name(4S)-4-[(1S)-1-hydroxypentadecyl]-2,2-dimethyl-1,3-dioxan-5-one
SMILESCCCCCCCCCCCCCC[C@H](O)[C@@H]1OC(C)(C)OCC1=O
InChIInChI=1S/C21H40O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-18(22)20-19(23)17-24-21(2,3)25-20/h18,20,22H,4-17H2,1-3H3/t18-,20-/m0/s1
InChIKeyOGMAQAUWZZIVQN-ICSRJNTNSA-N
XLogP5.16
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.55
LogP ≤ 55.16
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 (4S)-4-[(1S)-1-hydroxypentadecyl]-2,2-dimethyl-1,3-dioxan-5-one?
The IUPAC name of (4S)-4-[(1S)-1-hydroxypentadecyl]-2,2-dimethyl-1,3-dioxan-5-one (CID 11653333) is (4S)-4-[(1S)-1-hydroxypentadecyl]-2,2-dimethyl-1,3-dioxan-5-one.
What is the SMILES notation for (4S)-4-[(1S)-1-hydroxypentadecyl]-2,2-dimethyl-1,3-dioxan-5-one?
The canonical SMILES for (4S)-4-[(1S)-1-hydroxypentadecyl]-2,2-dimethyl-1,3-dioxan-5-one is CCCCCCCCCCCCCC[C@H](O)[C@@H]1OC(C)(C)OCC1=O.
What is the InChIKey of (4S)-4-[(1S)-1-hydroxypentadecyl]-2,2-dimethyl-1,3-dioxan-5-one?
The InChIKey is OGMAQAUWZZIVQN-ICSRJNTNSA-N. The full InChI is InChI=1S/C21H40O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-18(22)20-19(23)17-24-21(2,3)25-20/h18,20,22H,4-17H2,1-3H3/t18-,20-/m0/s1.
What are the key properties of (4S)-4-[(1S)-1-hydroxypentadecyl]-2,2-dimethyl-1,3-dioxan-5-one?
(4S)-4-[(1S)-1-hydroxypentadecyl]-2,2-dimethyl-1,3-dioxan-5-one has a molecular weight of 356.55 g/mol, XLogP of 5.16, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(1S)-1-hydroxypentadecyl]-2,2-dimethyl-1,3-dioxan-5-one is sourced from PubChem (CID 11653333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).