(3aS,6S,6aS)-6-tetradecyl-3a,4,6,6a-tetrahydro-3H-furo[3,4-d][1,3]oxazol-2-one

C19H35NO3 — CID 23583987

IUPAC(3aS,6S,6aS)-6-tetradecyl-3a,4,6,6a-tetrahydro-3H-furo[3,4-d][1,3]oxazol-2-one
SMILESCCCCCCCCCCCCCC[C@@H]1OC[C@@H]2NC(=O)O[C@@H]21
InChIInChI=1S/C19H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-18-16(15-22-17)20-19(21)23-18/h16-18H,2-15H2,1H3,(H,20,21)/t16-,17-,18-/m0/s1
InChIKeyDVDPRQMOYWZWGZ-BZSNNMDCSA-N
MW325.49 g/mol
LogP4.95
Rot. Bonds13

About (3aS,6S,6aS)-6-tetradecyl-3a,4,6,6a-tetrahydro-3H-furo[3,4-d][1,3]oxazol-2-one

(3aS,6S,6aS)-6-tetradecyl-3a,4,6,6a-tetrahydro-3H-furo[3,4-d][1,3]oxazol-2-one (PubChem CID 23583987) has the molecular formula C19H35NO3 and a molecular weight of 325.49 g/mol. Its IUPAC name is (3aS,6S,6aS)-6-tetradecyl-3a,4,6,6a-tetrahydro-3H-furo[3,4-d][1,3]oxazol-2-one.

Molecular Properties

Compound Name(3aS,6S,6aS)-6-tetradecyl-3a,4,6,6a-tetrahydro-3H-furo[3,4-d][1,3]oxazol-2-one
PubChem CID23583987
Molecular FormulaC19H35NO3
Molecular Weight325.49 g/mol
Exact Mass325.26
IUPAC Name(3aS,6S,6aS)-6-tetradecyl-3a,4,6,6a-tetrahydro-3H-furo[3,4-d][1,3]oxazol-2-one
SMILESCCCCCCCCCCCCCC[C@@H]1OC[C@@H]2NC(=O)O[C@@H]21
InChIInChI=1S/C19H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-18-16(15-22-17)20-19(21)23-18/h16-18H,2-15H2,1H3,(H,20,21)/t16-,17-,18-/m0/s1
InChIKeyDVDPRQMOYWZWGZ-BZSNNMDCSA-N
XLogP4.95
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.49
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (3aS,6S,6aS)-6-tetradecyl-3a,4,6,6a-tetrahydro-3H-furo[3,4-d][1,3]oxazol-2-one?
The IUPAC name of (3aS,6S,6aS)-6-tetradecyl-3a,4,6,6a-tetrahydro-3H-furo[3,4-d][1,3]oxazol-2-one (CID 23583987) is (3aS,6S,6aS)-6-tetradecyl-3a,4,6,6a-tetrahydro-3H-furo[3,4-d][1,3]oxazol-2-one.
What is the SMILES notation for (3aS,6S,6aS)-6-tetradecyl-3a,4,6,6a-tetrahydro-3H-furo[3,4-d][1,3]oxazol-2-one?
The canonical SMILES for (3aS,6S,6aS)-6-tetradecyl-3a,4,6,6a-tetrahydro-3H-furo[3,4-d][1,3]oxazol-2-one is CCCCCCCCCCCCCC[C@@H]1OC[C@@H]2NC(=O)O[C@@H]21.
What is the InChIKey of (3aS,6S,6aS)-6-tetradecyl-3a,4,6,6a-tetrahydro-3H-furo[3,4-d][1,3]oxazol-2-one?
The InChIKey is DVDPRQMOYWZWGZ-BZSNNMDCSA-N. The full InChI is InChI=1S/C19H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-18-16(15-22-17)20-19(21)23-18/h16-18H,2-15H2,1H3,(H,20,21)/t16-,17-,18-/m0/s1.
What are the key properties of (3aS,6S,6aS)-6-tetradecyl-3a,4,6,6a-tetrahydro-3H-furo[3,4-d][1,3]oxazol-2-one?
(3aS,6S,6aS)-6-tetradecyl-3a,4,6,6a-tetrahydro-3H-furo[3,4-d][1,3]oxazol-2-one has a molecular weight of 325.49 g/mol, XLogP of 4.95, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6S,6aS)-6-tetradecyl-3a,4,6,6a-tetrahydro-3H-furo[3,4-d][1,3]oxazol-2-one is sourced from PubChem (CID 23583987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).