(3S,4S)-3-hexyl-4-[(2R)-2-tri(propan-2-yl)silyloxytridecyl]oxetan-2-one

C31H62O3Si — CID 46189712

IUPAC(3S,4S)-3-hexyl-4-[(2R)-2-tri(propan-2-yl)silyloxytridecyl]oxetan-2-one
SMILESCCCCCCCCCCC[C@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C31H62O3Si/c1-9-11-13-15-16-17-18-19-20-22-28(34-35(25(3)4,26(5)6)27(7)8)24-30-29(31(32)33-30)23-21-14-12-10-2/h25-30H,9-24H2,1-8H3/t28-,29+,30+/m1/s1
InChIKeyNQGNRUOAOBYLJG-NGDRWEMDSA-N
MW510.92 g/mol
LogP10.37
Rot. Bonds22

About (3S,4S)-3-hexyl-4-[(2R)-2-tri(propan-2-yl)silyloxytridecyl]oxetan-2-one

(3S,4S)-3-hexyl-4-[(2R)-2-tri(propan-2-yl)silyloxytridecyl]oxetan-2-one (PubChem CID 46189712) has the molecular formula C31H62O3Si and a molecular weight of 510.92 g/mol. Its IUPAC name is (3S,4S)-3-hexyl-4-[(2R)-2-tri(propan-2-yl)silyloxytridecyl]oxetan-2-one.

Molecular Properties

Compound Name(3S,4S)-3-hexyl-4-[(2R)-2-tri(propan-2-yl)silyloxytridecyl]oxetan-2-one
PubChem CID46189712
Molecular FormulaC31H62O3Si
Molecular Weight510.92 g/mol
Exact Mass510.45
IUPAC Name(3S,4S)-3-hexyl-4-[(2R)-2-tri(propan-2-yl)silyloxytridecyl]oxetan-2-one
SMILESCCCCCCCCCCC[C@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C31H62O3Si/c1-9-11-13-15-16-17-18-19-20-22-28(34-35(25(3)4,26(5)6)27(7)8)24-30-29(31(32)33-30)23-21-14-12-10-2/h25-30H,9-24H2,1-8H3/t28-,29+,30+/m1/s1
InChIKeyNQGNRUOAOBYLJG-NGDRWEMDSA-N
XLogP10.37
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.92
LogP ≤ 510.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-hexyl-4-[(2R)-2-tri(propan-2-yl)silyloxytridecyl]oxetan-2-one?
The IUPAC name of (3S,4S)-3-hexyl-4-[(2R)-2-tri(propan-2-yl)silyloxytridecyl]oxetan-2-one (CID 46189712) is (3S,4S)-3-hexyl-4-[(2R)-2-tri(propan-2-yl)silyloxytridecyl]oxetan-2-one.
What is the SMILES notation for (3S,4S)-3-hexyl-4-[(2R)-2-tri(propan-2-yl)silyloxytridecyl]oxetan-2-one?
The canonical SMILES for (3S,4S)-3-hexyl-4-[(2R)-2-tri(propan-2-yl)silyloxytridecyl]oxetan-2-one is CCCCCCCCCCC[C@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)O[Si](C(C)C)(C(C)C)C(C)C.
What is the InChIKey of (3S,4S)-3-hexyl-4-[(2R)-2-tri(propan-2-yl)silyloxytridecyl]oxetan-2-one?
The InChIKey is NQGNRUOAOBYLJG-NGDRWEMDSA-N. The full InChI is InChI=1S/C31H62O3Si/c1-9-11-13-15-16-17-18-19-20-22-28(34-35(25(3)4,26(5)6)27(7)8)24-30-29(31(32)33-30)23-21-14-12-10-2/h25-30H,9-24H2,1-8H3/t28-,29+,30+/m1/s1.
What are the key properties of (3S,4S)-3-hexyl-4-[(2R)-2-tri(propan-2-yl)silyloxytridecyl]oxetan-2-one?
(3S,4S)-3-hexyl-4-[(2R)-2-tri(propan-2-yl)silyloxytridecyl]oxetan-2-one has a molecular weight of 510.92 g/mol, XLogP of 10.37, 22 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-hexyl-4-[(2R)-2-tri(propan-2-yl)silyloxytridecyl]oxetan-2-one is sourced from PubChem (CID 46189712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).