(Z)-1-[(1R,5R,6S,8S)-6-bromo-5-ethyl-4,9-dioxabicyclo[6.1.0]nonan-3-yl]-2-chlorohex-3-en-5-yn-1-ol

C15H20BrClO3 — CID 23424679

IUPAC(Z)-1-[(1R,5R,6S,8S)-6-bromo-5-ethyl-4,9-dioxabicyclo[6.1.0]nonan-3-yl]-2-chlorohex-3-en-5-yn-1-ol
SMILESC#C/C=C\C(Cl)C(O)C1C[C@H]2O[C@H]2C[C@H](Br)[C@@H](CC)O1
InChIInChI=1S/C15H20BrClO3/c1-3-5-6-10(17)15(18)14-8-13-12(20-13)7-9(16)11(4-2)19-14/h1,5-6,9-15,18H,4,7-8H2,2H3/b6-5-/t9-,10?,11+,12-,13+,14?,15?/m0/s1
InChIKeyLCMJLOAUBZVHDH-BXLIVDHVSA-N
MW363.68 g/mol
LogP2.63
Rot. Bonds4

About (Z)-1-[(1R,5R,6S,8S)-6-bromo-5-ethyl-4,9-dioxabicyclo[6.1.0]nonan-3-yl]-2-chlorohex-3-en-5-yn-1-ol

(Z)-1-[(1R,5R,6S,8S)-6-bromo-5-ethyl-4,9-dioxabicyclo[6.1.0]nonan-3-yl]-2-chlorohex-3-en-5-yn-1-ol (PubChem CID 23424679) has the molecular formula C15H20BrClO3 and a molecular weight of 363.68 g/mol. Its IUPAC name is (Z)-1-[(1R,5R,6S,8S)-6-bromo-5-ethyl-4,9-dioxabicyclo[6.1.0]nonan-3-yl]-2-chlorohex-3-en-5-yn-1-ol.

Molecular Properties

Compound Name(Z)-1-[(1R,5R,6S,8S)-6-bromo-5-ethyl-4,9-dioxabicyclo[6.1.0]nonan-3-yl]-2-chlorohex-3-en-5-yn-1-ol
PubChem CID23424679
Molecular FormulaC15H20BrClO3
Molecular Weight363.68 g/mol
Exact Mass362.03
IUPAC Name(Z)-1-[(1R,5R,6S,8S)-6-bromo-5-ethyl-4,9-dioxabicyclo[6.1.0]nonan-3-yl]-2-chlorohex-3-en-5-yn-1-ol
SMILESC#C/C=C\C(Cl)C(O)C1C[C@H]2O[C@H]2C[C@H](Br)[C@@H](CC)O1
InChIInChI=1S/C15H20BrClO3/c1-3-5-6-10(17)15(18)14-8-13-12(20-13)7-9(16)11(4-2)19-14/h1,5-6,9-15,18H,4,7-8H2,2H3/b6-5-/t9-,10?,11+,12-,13+,14?,15?/m0/s1
InChIKeyLCMJLOAUBZVHDH-BXLIVDHVSA-N
XLogP2.63
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.68
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (Z)-1-[(1R,5R,6S,8S)-6-bromo-5-ethyl-4,9-dioxabicyclo[6.1.0]nonan-3-yl]-2-chlorohex-3-en-5-yn-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-1-[(1R,5R,6S,8S)-6-bromo-5-ethyl-4,9-dioxabicyclo[6.1.0]nonan-3-yl]-2-chlorohex-3-en-5-yn-1-ol?
The IUPAC name of (Z)-1-[(1R,5R,6S,8S)-6-bromo-5-ethyl-4,9-dioxabicyclo[6.1.0]nonan-3-yl]-2-chlorohex-3-en-5-yn-1-ol (CID 23424679) is (Z)-1-[(1R,5R,6S,8S)-6-bromo-5-ethyl-4,9-dioxabicyclo[6.1.0]nonan-3-yl]-2-chlorohex-3-en-5-yn-1-ol.
What is the SMILES notation for (Z)-1-[(1R,5R,6S,8S)-6-bromo-5-ethyl-4,9-dioxabicyclo[6.1.0]nonan-3-yl]-2-chlorohex-3-en-5-yn-1-ol?
The canonical SMILES for (Z)-1-[(1R,5R,6S,8S)-6-bromo-5-ethyl-4,9-dioxabicyclo[6.1.0]nonan-3-yl]-2-chlorohex-3-en-5-yn-1-ol is C#C/C=C\C(Cl)C(O)C1C[C@H]2O[C@H]2C[C@H](Br)[C@@H](CC)O1.
What is the InChIKey of (Z)-1-[(1R,5R,6S,8S)-6-bromo-5-ethyl-4,9-dioxabicyclo[6.1.0]nonan-3-yl]-2-chlorohex-3-en-5-yn-1-ol?
The InChIKey is LCMJLOAUBZVHDH-BXLIVDHVSA-N. The full InChI is InChI=1S/C15H20BrClO3/c1-3-5-6-10(17)15(18)14-8-13-12(20-13)7-9(16)11(4-2)19-14/h1,5-6,9-15,18H,4,7-8H2,2H3/b6-5-/t9-,10?,11+,12-,13+,14?,15?/m0/s1.
What are the key properties of (Z)-1-[(1R,5R,6S,8S)-6-bromo-5-ethyl-4,9-dioxabicyclo[6.1.0]nonan-3-yl]-2-chlorohex-3-en-5-yn-1-ol?
(Z)-1-[(1R,5R,6S,8S)-6-bromo-5-ethyl-4,9-dioxabicyclo[6.1.0]nonan-3-yl]-2-chlorohex-3-en-5-yn-1-ol has a molecular weight of 363.68 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[(1R,5R,6S,8S)-6-bromo-5-ethyl-4,9-dioxabicyclo[6.1.0]nonan-3-yl]-2-chlorohex-3-en-5-yn-1-ol is sourced from PubChem (CID 23424679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).