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

C14H18BrClO2 — CID 163113378

IUPAC(1R,3R,5E,6S,7S,9R)-5-(1-bromopropylidene)-9-[(Z,1R)-1-chlorobut-2-enyl]-4,8-dioxatricyclo[4.2.1.03,7]nonane
SMILESC/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/C14H18BrClO2/c1-3-5-8(16)11-9-6-10-14(17-9)12(11)13(18-10)7(15)4-2/h3,5,8-12,14H,4,6H2,1-2H3/b5-3-,13-7+/t8-,9-,10-,11+,12-,14-/m1/s1
InChIKeySBSVPNZWKLHPCR-SDPDORGCSA-N
MW333.65 g/mol
LogP3.99
Rot. Bonds3

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

(1R,3R,5E,6S,7S,9R)-5-(1-bromopropylidene)-9-[(Z,1R)-1-chlorobut-2-enyl]-4,8-dioxatricyclo[4.2.1.03,7]nonane (PubChem CID 163113378) has the molecular formula C14H18BrClO2 and a molecular weight of 333.65 g/mol. Its IUPAC name is (1R,3R,5E,6S,7S,9R)-5-(1-bromopropylidene)-9-[(Z,1R)-1-chlorobut-2-enyl]-4,8-dioxatricyclo[4.2.1.03,7]nonane.

Molecular Properties

Compound Name(1R,3R,5E,6S,7S,9R)-5-(1-bromopropylidene)-9-[(Z,1R)-1-chlorobut-2-enyl]-4,8-dioxatricyclo[4.2.1.03,7]nonane
PubChem CID163113378
Molecular FormulaC14H18BrClO2
Molecular Weight333.65 g/mol
Exact Mass332.02
IUPAC Name(1R,3R,5E,6S,7S,9R)-5-(1-bromopropylidene)-9-[(Z,1R)-1-chlorobut-2-enyl]-4,8-dioxatricyclo[4.2.1.03,7]nonane
SMILESC/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/C14H18BrClO2/c1-3-5-8(16)11-9-6-10-14(17-9)12(11)13(18-10)7(15)4-2/h3,5,8-12,14H,4,6H2,1-2H3/b5-3-,13-7+/t8-,9-,10-,11+,12-,14-/m1/s1
InChIKeySBSVPNZWKLHPCR-SDPDORGCSA-N
XLogP3.99
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.65
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,5E,6S,7S,9R)-5-(1-bromopropylidene)-9-[(Z,1R)-1-chlorobut-2-enyl]-4,8-dioxatricyclo[4.2.1.03,7]nonane?
The IUPAC name of (1R,3R,5E,6S,7S,9R)-5-(1-bromopropylidene)-9-[(Z,1R)-1-chlorobut-2-enyl]-4,8-dioxatricyclo[4.2.1.03,7]nonane (CID 163113378) is (1R,3R,5E,6S,7S,9R)-5-(1-bromopropylidene)-9-[(Z,1R)-1-chlorobut-2-enyl]-4,8-dioxatricyclo[4.2.1.03,7]nonane.
What is the SMILES notation for (1R,3R,5E,6S,7S,9R)-5-(1-bromopropylidene)-9-[(Z,1R)-1-chlorobut-2-enyl]-4,8-dioxatricyclo[4.2.1.03,7]nonane?
The canonical SMILES for (1R,3R,5E,6S,7S,9R)-5-(1-bromopropylidene)-9-[(Z,1R)-1-chlorobut-2-enyl]-4,8-dioxatricyclo[4.2.1.03,7]nonane is 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 (1R,3R,5E,6S,7S,9R)-5-(1-bromopropylidene)-9-[(Z,1R)-1-chlorobut-2-enyl]-4,8-dioxatricyclo[4.2.1.03,7]nonane?
The InChIKey is SBSVPNZWKLHPCR-SDPDORGCSA-N. The full InChI is InChI=1S/C14H18BrClO2/c1-3-5-8(16)11-9-6-10-14(17-9)12(11)13(18-10)7(15)4-2/h3,5,8-12,14H,4,6H2,1-2H3/b5-3-,13-7+/t8-,9-,10-,11+,12-,14-/m1/s1.
What are the key properties of (1R,3R,5E,6S,7S,9R)-5-(1-bromopropylidene)-9-[(Z,1R)-1-chlorobut-2-enyl]-4,8-dioxatricyclo[4.2.1.03,7]nonane?
(1R,3R,5E,6S,7S,9R)-5-(1-bromopropylidene)-9-[(Z,1R)-1-chlorobut-2-enyl]-4,8-dioxatricyclo[4.2.1.03,7]nonane has a molecular weight of 333.65 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,5E,6S,7S,9R)-5-(1-bromopropylidene)-9-[(Z,1R)-1-chlorobut-2-enyl]-4,8-dioxatricyclo[4.2.1.03,7]nonane is sourced from PubChem (CID 163113378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).