(2S,4R,6R)-4-(bromomethyl)-3,13-dioxatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaene

C17H15BrO2 — CID 101273830

IUPAC(2S,4R,6R)-4-(bromomethyl)-3,13-dioxatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaene
SMILESBrC[C@H]1C[C@@H]2c3ccccc3Oc3ccccc3[C@H]2O1
InChIInChI=1S/C17H15BrO2/c18-10-11-9-14-12-5-1-3-7-15(12)20-16-8-4-2-6-13(16)17(14)19-11/h1-8,11,14,17H,9-10H2/t11-,14-,17-/m1/s1
InChIKeyBKZZISQFVHURMI-JDSLSITLSA-N
MW331.21 g/mol
LogP4.80
Rot. Bonds1

About (2S,4R,6R)-4-(bromomethyl)-3,13-dioxatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaene

(2S,4R,6R)-4-(bromomethyl)-3,13-dioxatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaene (PubChem CID 101273830) has the molecular formula C17H15BrO2 and a molecular weight of 331.21 g/mol. Its IUPAC name is (2S,4R,6R)-4-(bromomethyl)-3,13-dioxatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaene.

Molecular Properties

Compound Name(2S,4R,6R)-4-(bromomethyl)-3,13-dioxatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaene
PubChem CID101273830
Molecular FormulaC17H15BrO2
Molecular Weight331.21 g/mol
Exact Mass330.03
IUPAC Name(2S,4R,6R)-4-(bromomethyl)-3,13-dioxatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaene
SMILESBrC[C@H]1C[C@@H]2c3ccccc3Oc3ccccc3[C@H]2O1
InChIInChI=1S/C17H15BrO2/c18-10-11-9-14-12-5-1-3-7-15(12)20-16-8-4-2-6-13(16)17(14)19-11/h1-8,11,14,17H,9-10H2/t11-,14-,17-/m1/s1
InChIKeyBKZZISQFVHURMI-JDSLSITLSA-N
XLogP4.80
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S,4R,6R)-4-(bromomethyl)-3,13-dioxatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R,6R)-4-(bromomethyl)-3,13-dioxatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaene?
The IUPAC name of (2S,4R,6R)-4-(bromomethyl)-3,13-dioxatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaene (CID 101273830) is (2S,4R,6R)-4-(bromomethyl)-3,13-dioxatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaene.
What is the SMILES notation for (2S,4R,6R)-4-(bromomethyl)-3,13-dioxatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaene?
The canonical SMILES for (2S,4R,6R)-4-(bromomethyl)-3,13-dioxatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaene is BrC[C@H]1C[C@@H]2c3ccccc3Oc3ccccc3[C@H]2O1.
What is the InChIKey of (2S,4R,6R)-4-(bromomethyl)-3,13-dioxatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaene?
The InChIKey is BKZZISQFVHURMI-JDSLSITLSA-N. The full InChI is InChI=1S/C17H15BrO2/c18-10-11-9-14-12-5-1-3-7-15(12)20-16-8-4-2-6-13(16)17(14)19-11/h1-8,11,14,17H,9-10H2/t11-,14-,17-/m1/s1.
What are the key properties of (2S,4R,6R)-4-(bromomethyl)-3,13-dioxatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaene?
(2S,4R,6R)-4-(bromomethyl)-3,13-dioxatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaene has a molecular weight of 331.21 g/mol, XLogP of 4.80, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,6R)-4-(bromomethyl)-3,13-dioxatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaene is sourced from PubChem (CID 101273830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).