(1S,3S,5E,6R,7S,9R)-5-(1-bromopropylidene)-9-[(Z,1S)-1-chloropent-2-en-4-ynyl]-4,8-dioxatricyclo[4.2.1.03,7]nonane

C15H16BrClO2 — CID 162889605

IUPAC(1S,3S,5E,6R,7S,9R)-5-(1-bromopropylidene)-9-[(Z,1S)-1-chloropent-2-en-4-ynyl]-4,8-dioxatricyclo[4.2.1.03,7]nonane
SMILESC#C/C=C\[C@H](Cl)[C@@H]1[C@H]2/C(=C(\Br)CC)O[C@H]3C[C@@H]1O[C@@H]23
InChIInChI=1S/C15H16BrClO2/c1-3-5-6-9(17)12-10-7-11-15(18-10)13(12)14(19-11)8(16)4-2/h1,5-6,9-13,15H,4,7H2,2H3/b6-5-,14-8+/t9-,10-,11-,12-,13-,15+/m0/s1
InChIKeyAYFFHUILZXJDLN-ALMUKOJGSA-N
MW343.65 g/mol
LogP3.60
Rot. Bonds3

About (1S,3S,5E,6R,7S,9R)-5-(1-bromopropylidene)-9-[(Z,1S)-1-chloropent-2-en-4-ynyl]-4,8-dioxatricyclo[4.2.1.03,7]nonane

(1S,3S,5E,6R,7S,9R)-5-(1-bromopropylidene)-9-[(Z,1S)-1-chloropent-2-en-4-ynyl]-4,8-dioxatricyclo[4.2.1.03,7]nonane (PubChem CID 162889605) has the molecular formula C15H16BrClO2 and a molecular weight of 343.65 g/mol. Its IUPAC name is (1S,3S,5E,6R,7S,9R)-5-(1-bromopropylidene)-9-[(Z,1S)-1-chloropent-2-en-4-ynyl]-4,8-dioxatricyclo[4.2.1.03,7]nonane.

Molecular Properties

Compound Name(1S,3S,5E,6R,7S,9R)-5-(1-bromopropylidene)-9-[(Z,1S)-1-chloropent-2-en-4-ynyl]-4,8-dioxatricyclo[4.2.1.03,7]nonane
PubChem CID162889605
Molecular FormulaC15H16BrClO2
Molecular Weight343.65 g/mol
Exact Mass342.00
IUPAC Name(1S,3S,5E,6R,7S,9R)-5-(1-bromopropylidene)-9-[(Z,1S)-1-chloropent-2-en-4-ynyl]-4,8-dioxatricyclo[4.2.1.03,7]nonane
SMILESC#C/C=C\[C@H](Cl)[C@@H]1[C@H]2/C(=C(\Br)CC)O[C@H]3C[C@@H]1O[C@@H]23
InChIInChI=1S/C15H16BrClO2/c1-3-5-6-9(17)12-10-7-11-15(18-10)13(12)14(19-11)8(16)4-2/h1,5-6,9-13,15H,4,7H2,2H3/b6-5-,14-8+/t9-,10-,11-,12-,13-,15+/m0/s1
InChIKeyAYFFHUILZXJDLN-ALMUKOJGSA-N
XLogP3.60
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.65
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,5E,6R,7S,9R)-5-(1-bromopropylidene)-9-[(Z,1S)-1-chloropent-2-en-4-ynyl]-4,8-dioxatricyclo[4.2.1.03,7]nonane?
The IUPAC name of (1S,3S,5E,6R,7S,9R)-5-(1-bromopropylidene)-9-[(Z,1S)-1-chloropent-2-en-4-ynyl]-4,8-dioxatricyclo[4.2.1.03,7]nonane (CID 162889605) is (1S,3S,5E,6R,7S,9R)-5-(1-bromopropylidene)-9-[(Z,1S)-1-chloropent-2-en-4-ynyl]-4,8-dioxatricyclo[4.2.1.03,7]nonane.
What is the SMILES notation for (1S,3S,5E,6R,7S,9R)-5-(1-bromopropylidene)-9-[(Z,1S)-1-chloropent-2-en-4-ynyl]-4,8-dioxatricyclo[4.2.1.03,7]nonane?
The canonical SMILES for (1S,3S,5E,6R,7S,9R)-5-(1-bromopropylidene)-9-[(Z,1S)-1-chloropent-2-en-4-ynyl]-4,8-dioxatricyclo[4.2.1.03,7]nonane is C#C/C=C\[C@H](Cl)[C@@H]1[C@H]2/C(=C(\Br)CC)O[C@H]3C[C@@H]1O[C@@H]23.
What is the InChIKey of (1S,3S,5E,6R,7S,9R)-5-(1-bromopropylidene)-9-[(Z,1S)-1-chloropent-2-en-4-ynyl]-4,8-dioxatricyclo[4.2.1.03,7]nonane?
The InChIKey is AYFFHUILZXJDLN-ALMUKOJGSA-N. The full InChI is InChI=1S/C15H16BrClO2/c1-3-5-6-9(17)12-10-7-11-15(18-10)13(12)14(19-11)8(16)4-2/h1,5-6,9-13,15H,4,7H2,2H3/b6-5-,14-8+/t9-,10-,11-,12-,13-,15+/m0/s1.
What are the key properties of (1S,3S,5E,6R,7S,9R)-5-(1-bromopropylidene)-9-[(Z,1S)-1-chloropent-2-en-4-ynyl]-4,8-dioxatricyclo[4.2.1.03,7]nonane?
(1S,3S,5E,6R,7S,9R)-5-(1-bromopropylidene)-9-[(Z,1S)-1-chloropent-2-en-4-ynyl]-4,8-dioxatricyclo[4.2.1.03,7]nonane has a molecular weight of 343.65 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,5E,6R,7S,9R)-5-(1-bromopropylidene)-9-[(Z,1S)-1-chloropent-2-en-4-ynyl]-4,8-dioxatricyclo[4.2.1.03,7]nonane is sourced from PubChem (CID 162889605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).