(1'R,3'S,4'R,6'S)-3'-bromo-5',5',6'-trimethylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]

C12H19BrO2 — CID 124925000

IUPAC(1'R,3'S,4'R,6'S)-3'-bromo-5',5',6'-trimethylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]
SMILESC[C@H]1[C@H]2C[C@@H]([C@H](Br)C23OCCO3)C1(C)C
InChIInChI=1S/C12H19BrO2/c1-7-8-6-9(11(7,2)3)10(13)12(8)14-4-5-15-12/h7-10H,4-6H2,1-3H3/t7-,8+,9-,10-/m0/s1
InChIKeyMBWIJPYDHZDSFW-JXUBOQSCSA-N
MW275.19 g/mol
LogP2.81
Rot. Bonds

About (1'R,3'S,4'R,6'S)-3'-bromo-5',5',6'-trimethylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]

(1'R,3'S,4'R,6'S)-3'-bromo-5',5',6'-trimethylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane] (PubChem CID 124925000) has the molecular formula C12H19BrO2 and a molecular weight of 275.19 g/mol. Its IUPAC name is (1'R,3'S,4'R,6'S)-3'-bromo-5',5',6'-trimethylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane].

Molecular Properties

Compound Name(1'R,3'S,4'R,6'S)-3'-bromo-5',5',6'-trimethylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]
PubChem CID124925000
Molecular FormulaC12H19BrO2
Molecular Weight275.19 g/mol
Exact Mass274.06
IUPAC Name(1'R,3'S,4'R,6'S)-3'-bromo-5',5',6'-trimethylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]
SMILESC[C@H]1[C@H]2C[C@@H]([C@H](Br)C23OCCO3)C1(C)C
InChIInChI=1S/C12H19BrO2/c1-7-8-6-9(11(7,2)3)10(13)12(8)14-4-5-15-12/h7-10H,4-6H2,1-3H3/t7-,8+,9-,10-/m0/s1
InChIKeyMBWIJPYDHZDSFW-JXUBOQSCSA-N
XLogP2.81
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.19
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1'R,3'S,4'R,6'S)-3'-bromo-5',5',6'-trimethylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]?
The IUPAC name of (1'R,3'S,4'R,6'S)-3'-bromo-5',5',6'-trimethylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane] (CID 124925000) is (1'R,3'S,4'R,6'S)-3'-bromo-5',5',6'-trimethylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane].
What is the SMILES notation for (1'R,3'S,4'R,6'S)-3'-bromo-5',5',6'-trimethylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]?
The canonical SMILES for (1'R,3'S,4'R,6'S)-3'-bromo-5',5',6'-trimethylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane] is C[C@H]1[C@H]2C[C@@H]([C@H](Br)C23OCCO3)C1(C)C.
What is the InChIKey of (1'R,3'S,4'R,6'S)-3'-bromo-5',5',6'-trimethylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]?
The InChIKey is MBWIJPYDHZDSFW-JXUBOQSCSA-N. The full InChI is InChI=1S/C12H19BrO2/c1-7-8-6-9(11(7,2)3)10(13)12(8)14-4-5-15-12/h7-10H,4-6H2,1-3H3/t7-,8+,9-,10-/m0/s1.
What are the key properties of (1'R,3'S,4'R,6'S)-3'-bromo-5',5',6'-trimethylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]?
(1'R,3'S,4'R,6'S)-3'-bromo-5',5',6'-trimethylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane] has a molecular weight of 275.19 g/mol, XLogP of 2.81, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,3'S,4'R,6'S)-3'-bromo-5',5',6'-trimethylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane] is sourced from PubChem (CID 124925000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).