(3R,4R)-3,4-dideuterio-4-[(1R)-1-deuteriopent-4-ynyl]-3-non-8-enyloxetan-2-one

C17H26O2 — CID 87364327

IUPAC(3R,4R)-3,4-dideuterio-4-[(1R)-1-deuteriopent-4-ynyl]-3-non-8-enyloxetan-2-one
SMILES[2H][C@H](CCC#C)[C@@]1([2H])OC(=O)[C@]1([2H])CCCCCCCC=C
InChIInChI=1S/C17H26O2/c1-3-5-7-8-9-10-12-13-15-16(19-17(15)18)14-11-6-4-2/h2-3,15-16H,1,5-14H2/t15-,16-/m1/s1/i14D,15D,16D/t14-,15-,16-
InChIKeyKQQIMGZXPCOHSQ-HRGJFYGLSA-N
MW265.41 g/mol
LogP4.25
Rot. Bonds11

About (3R,4R)-3,4-dideuterio-4-[(1R)-1-deuteriopent-4-ynyl]-3-non-8-enyloxetan-2-one

(3R,4R)-3,4-dideuterio-4-[(1R)-1-deuteriopent-4-ynyl]-3-non-8-enyloxetan-2-one (PubChem CID 87364327) has the molecular formula C17H26O2 and a molecular weight of 265.41 g/mol. Its IUPAC name is (3R,4R)-3,4-dideuterio-4-[(1R)-1-deuteriopent-4-ynyl]-3-non-8-enyloxetan-2-one.

Molecular Properties

Compound Name(3R,4R)-3,4-dideuterio-4-[(1R)-1-deuteriopent-4-ynyl]-3-non-8-enyloxetan-2-one
PubChem CID87364327
Molecular FormulaC17H26O2
Molecular Weight265.41 g/mol
Exact Mass265.21
IUPAC Name(3R,4R)-3,4-dideuterio-4-[(1R)-1-deuteriopent-4-ynyl]-3-non-8-enyloxetan-2-one
SMILES[2H][C@H](CCC#C)[C@@]1([2H])OC(=O)[C@]1([2H])CCCCCCCC=C
InChIInChI=1S/C17H26O2/c1-3-5-7-8-9-10-12-13-15-16(19-17(15)18)14-11-6-4-2/h2-3,15-16H,1,5-14H2/t15-,16-/m1/s1/i14D,15D,16D/t14-,15-,16-
InChIKeyKQQIMGZXPCOHSQ-HRGJFYGLSA-N
XLogP4.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.41
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3,4-dideuterio-4-[(1R)-1-deuteriopent-4-ynyl]-3-non-8-enyloxetan-2-one?
The IUPAC name of (3R,4R)-3,4-dideuterio-4-[(1R)-1-deuteriopent-4-ynyl]-3-non-8-enyloxetan-2-one (CID 87364327) is (3R,4R)-3,4-dideuterio-4-[(1R)-1-deuteriopent-4-ynyl]-3-non-8-enyloxetan-2-one.
What is the SMILES notation for (3R,4R)-3,4-dideuterio-4-[(1R)-1-deuteriopent-4-ynyl]-3-non-8-enyloxetan-2-one?
The canonical SMILES for (3R,4R)-3,4-dideuterio-4-[(1R)-1-deuteriopent-4-ynyl]-3-non-8-enyloxetan-2-one is [2H][C@H](CCC#C)[C@@]1([2H])OC(=O)[C@]1([2H])CCCCCCCC=C.
What is the InChIKey of (3R,4R)-3,4-dideuterio-4-[(1R)-1-deuteriopent-4-ynyl]-3-non-8-enyloxetan-2-one?
The InChIKey is KQQIMGZXPCOHSQ-HRGJFYGLSA-N. The full InChI is InChI=1S/C17H26O2/c1-3-5-7-8-9-10-12-13-15-16(19-17(15)18)14-11-6-4-2/h2-3,15-16H,1,5-14H2/t15-,16-/m1/s1/i14D,15D,16D/t14-,15-,16-.
What are the key properties of (3R,4R)-3,4-dideuterio-4-[(1R)-1-deuteriopent-4-ynyl]-3-non-8-enyloxetan-2-one?
(3R,4R)-3,4-dideuterio-4-[(1R)-1-deuteriopent-4-ynyl]-3-non-8-enyloxetan-2-one has a molecular weight of 265.41 g/mol, XLogP of 4.25, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3,4-dideuterio-4-[(1R)-1-deuteriopent-4-ynyl]-3-non-8-enyloxetan-2-one is sourced from PubChem (CID 87364327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).