(2R,7R)-2-[(1R)-1-bromopropyl]-7-[(Z,1R)-1-chlorohex-3-en-5-ynyl]-2,3,6,7-tetrahydrooxepine

C15H20BrClO — CID 11313547

IUPAC(2R,7R)-2-[(1R)-1-bromopropyl]-7-[(Z,1R)-1-chlorohex-3-en-5-ynyl]-2,3,6,7-tetrahydrooxepine
SMILESC#C/C=C\C[C@@H](Cl)[C@H]1CC=CC[C@H]([C@H](Br)CC)O1
InChIInChI=1S/C15H20BrClO/c1-3-5-6-9-13(17)15-11-8-7-10-14(18-15)12(16)4-2/h1,5-8,12-15H,4,9-11H2,2H3/b6-5-/t12-,13-,14-,15-/m1/s1
InChIKeyZAQAXRPCNVAIRN-CMEZAIPESA-N
MW331.68 g/mol
LogP4.45
Rot. Bonds5

About (2R,7R)-2-[(1R)-1-bromopropyl]-7-[(Z,1R)-1-chlorohex-3-en-5-ynyl]-2,3,6,7-tetrahydrooxepine

(2R,7R)-2-[(1R)-1-bromopropyl]-7-[(Z,1R)-1-chlorohex-3-en-5-ynyl]-2,3,6,7-tetrahydrooxepine (PubChem CID 11313547) has the molecular formula C15H20BrClO and a molecular weight of 331.68 g/mol. Its IUPAC name is (2R,7R)-2-[(1R)-1-bromopropyl]-7-[(Z,1R)-1-chlorohex-3-en-5-ynyl]-2,3,6,7-tetrahydrooxepine.

Molecular Properties

Compound Name(2R,7R)-2-[(1R)-1-bromopropyl]-7-[(Z,1R)-1-chlorohex-3-en-5-ynyl]-2,3,6,7-tetrahydrooxepine
PubChem CID11313547
Molecular FormulaC15H20BrClO
Molecular Weight331.68 g/mol
Exact Mass330.04
IUPAC Name(2R,7R)-2-[(1R)-1-bromopropyl]-7-[(Z,1R)-1-chlorohex-3-en-5-ynyl]-2,3,6,7-tetrahydrooxepine
SMILESC#C/C=C\C[C@@H](Cl)[C@H]1CC=CC[C@H]([C@H](Br)CC)O1
InChIInChI=1S/C15H20BrClO/c1-3-5-6-9-13(17)15-11-8-7-10-14(18-15)12(16)4-2/h1,5-8,12-15H,4,9-11H2,2H3/b6-5-/t12-,13-,14-,15-/m1/s1
InChIKeyZAQAXRPCNVAIRN-CMEZAIPESA-N
XLogP4.45
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.68
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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 (2R,7R)-2-[(1R)-1-bromopropyl]-7-[(Z,1R)-1-chlorohex-3-en-5-ynyl]-2,3,6,7-tetrahydrooxepine?
The IUPAC name of (2R,7R)-2-[(1R)-1-bromopropyl]-7-[(Z,1R)-1-chlorohex-3-en-5-ynyl]-2,3,6,7-tetrahydrooxepine (CID 11313547) is (2R,7R)-2-[(1R)-1-bromopropyl]-7-[(Z,1R)-1-chlorohex-3-en-5-ynyl]-2,3,6,7-tetrahydrooxepine.
What is the SMILES notation for (2R,7R)-2-[(1R)-1-bromopropyl]-7-[(Z,1R)-1-chlorohex-3-en-5-ynyl]-2,3,6,7-tetrahydrooxepine?
The canonical SMILES for (2R,7R)-2-[(1R)-1-bromopropyl]-7-[(Z,1R)-1-chlorohex-3-en-5-ynyl]-2,3,6,7-tetrahydrooxepine is C#C/C=C\C[C@@H](Cl)[C@H]1CC=CC[C@H]([C@H](Br)CC)O1.
What is the InChIKey of (2R,7R)-2-[(1R)-1-bromopropyl]-7-[(Z,1R)-1-chlorohex-3-en-5-ynyl]-2,3,6,7-tetrahydrooxepine?
The InChIKey is ZAQAXRPCNVAIRN-CMEZAIPESA-N. The full InChI is InChI=1S/C15H20BrClO/c1-3-5-6-9-13(17)15-11-8-7-10-14(18-15)12(16)4-2/h1,5-8,12-15H,4,9-11H2,2H3/b6-5-/t12-,13-,14-,15-/m1/s1.
What are the key properties of (2R,7R)-2-[(1R)-1-bromopropyl]-7-[(Z,1R)-1-chlorohex-3-en-5-ynyl]-2,3,6,7-tetrahydrooxepine?
(2R,7R)-2-[(1R)-1-bromopropyl]-7-[(Z,1R)-1-chlorohex-3-en-5-ynyl]-2,3,6,7-tetrahydrooxepine has a molecular weight of 331.68 g/mol, XLogP of 4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,7R)-2-[(1R)-1-bromopropyl]-7-[(Z,1R)-1-chlorohex-3-en-5-ynyl]-2,3,6,7-tetrahydrooxepine is sourced from PubChem (CID 11313547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).