(3aS,4S,6R,6aR)-6-(3-bromophenyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol

C14H17BrO3 — CID 167461862

IUPAC(3aS,4S,6R,6aR)-6-(3-bromophenyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](c1cccc(Br)c1)C[C@@H]2O
InChIInChI=1S/C14H17BrO3/c1-14(2)17-12-10(7-11(16)13(12)18-14)8-4-3-5-9(15)6-8/h3-6,10-13,16H,7H2,1-2H3/t10-,11+,12-,13+/m1/s1
InChIKeyHJKKIPCCIYXYCP-XQHKEYJVSA-N
MW313.19 g/mol
LogP2.82
Rot. Bonds1

About (3aS,4S,6R,6aR)-6-(3-bromophenyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol

(3aS,4S,6R,6aR)-6-(3-bromophenyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol (PubChem CID 167461862) has the molecular formula C14H17BrO3 and a molecular weight of 313.19 g/mol. Its IUPAC name is (3aS,4S,6R,6aR)-6-(3-bromophenyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol.

Molecular Properties

Compound Name(3aS,4S,6R,6aR)-6-(3-bromophenyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol
PubChem CID167461862
Molecular FormulaC14H17BrO3
Molecular Weight313.19 g/mol
Exact Mass312.04
IUPAC Name(3aS,4S,6R,6aR)-6-(3-bromophenyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](c1cccc(Br)c1)C[C@@H]2O
InChIInChI=1S/C14H17BrO3/c1-14(2)17-12-10(7-11(16)13(12)18-14)8-4-3-5-9(15)6-8/h3-6,10-13,16H,7H2,1-2H3/t10-,11+,12-,13+/m1/s1
InChIKeyHJKKIPCCIYXYCP-XQHKEYJVSA-N
XLogP2.82
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aS,4S,6R,6aR)-6-(3-bromophenyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,4S,6R,6aR)-6-(3-bromophenyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol?
The IUPAC name of (3aS,4S,6R,6aR)-6-(3-bromophenyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol (CID 167461862) is (3aS,4S,6R,6aR)-6-(3-bromophenyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol.
What is the SMILES notation for (3aS,4S,6R,6aR)-6-(3-bromophenyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol?
The canonical SMILES for (3aS,4S,6R,6aR)-6-(3-bromophenyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol is CC1(C)O[C@@H]2[C@H](O1)[C@@H](c1cccc(Br)c1)C[C@@H]2O.
What is the InChIKey of (3aS,4S,6R,6aR)-6-(3-bromophenyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol?
The InChIKey is HJKKIPCCIYXYCP-XQHKEYJVSA-N. The full InChI is InChI=1S/C14H17BrO3/c1-14(2)17-12-10(7-11(16)13(12)18-14)8-4-3-5-9(15)6-8/h3-6,10-13,16H,7H2,1-2H3/t10-,11+,12-,13+/m1/s1.
What are the key properties of (3aS,4S,6R,6aR)-6-(3-bromophenyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol?
(3aS,4S,6R,6aR)-6-(3-bromophenyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol has a molecular weight of 313.19 g/mol, XLogP of 2.82, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,6R,6aR)-6-(3-bromophenyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol is sourced from PubChem (CID 167461862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).