(1'S,5'R)-3'-bromo-2'-methylspiro[1,3-dioxolane-2,4'-6,8-dioxabicyclo[3.2.1]oct-2-ene]

C9H11BrO4 — CID 139662914

IUPAC(1'S,5'R)-3'-bromo-2'-methylspiro[1,3-dioxolane-2,4'-6,8-dioxabicyclo[3.2.1]oct-2-ene]
SMILESCC1=C(Br)C2(OCCO2)[C@@H]2OC[C@H]1O2
InChIInChI=1S/C9H11BrO4/c1-5-6-4-11-8(14-6)9(7(5)10)12-2-3-13-9/h6,8H,2-4H2,1H3/t6-,8-/m1/s1
InChIKeyHARYIUCFFQGRMI-HTRCEHHLSA-N
MW263.09 g/mol
LogP1.15
Rot. Bonds

About (1'S,5'R)-3'-bromo-2'-methylspiro[1,3-dioxolane-2,4'-6,8-dioxabicyclo[3.2.1]oct-2-ene]

(1'S,5'R)-3'-bromo-2'-methylspiro[1,3-dioxolane-2,4'-6,8-dioxabicyclo[3.2.1]oct-2-ene] (PubChem CID 139662914) has the molecular formula C9H11BrO4 and a molecular weight of 263.09 g/mol. Its IUPAC name is (1'S,5'R)-3'-bromo-2'-methylspiro[1,3-dioxolane-2,4'-6,8-dioxabicyclo[3.2.1]oct-2-ene].

Molecular Properties

Compound Name(1'S,5'R)-3'-bromo-2'-methylspiro[1,3-dioxolane-2,4'-6,8-dioxabicyclo[3.2.1]oct-2-ene]
PubChem CID139662914
Molecular FormulaC9H11BrO4
Molecular Weight263.09 g/mol
Exact Mass261.98
IUPAC Name(1'S,5'R)-3'-bromo-2'-methylspiro[1,3-dioxolane-2,4'-6,8-dioxabicyclo[3.2.1]oct-2-ene]
SMILESCC1=C(Br)C2(OCCO2)[C@@H]2OC[C@H]1O2
InChIInChI=1S/C9H11BrO4/c1-5-6-4-11-8(14-6)9(7(5)10)12-2-3-13-9/h6,8H,2-4H2,1H3/t6-,8-/m1/s1
InChIKeyHARYIUCFFQGRMI-HTRCEHHLSA-N
XLogP1.15
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.09
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1'S,5'R)-3'-bromo-2'-methylspiro[1,3-dioxolane-2,4'-6,8-dioxabicyclo[3.2.1]oct-2-ene]?
The IUPAC name of (1'S,5'R)-3'-bromo-2'-methylspiro[1,3-dioxolane-2,4'-6,8-dioxabicyclo[3.2.1]oct-2-ene] (CID 139662914) is (1'S,5'R)-3'-bromo-2'-methylspiro[1,3-dioxolane-2,4'-6,8-dioxabicyclo[3.2.1]oct-2-ene].
What is the SMILES notation for (1'S,5'R)-3'-bromo-2'-methylspiro[1,3-dioxolane-2,4'-6,8-dioxabicyclo[3.2.1]oct-2-ene]?
The canonical SMILES for (1'S,5'R)-3'-bromo-2'-methylspiro[1,3-dioxolane-2,4'-6,8-dioxabicyclo[3.2.1]oct-2-ene] is CC1=C(Br)C2(OCCO2)[C@@H]2OC[C@H]1O2.
What is the InChIKey of (1'S,5'R)-3'-bromo-2'-methylspiro[1,3-dioxolane-2,4'-6,8-dioxabicyclo[3.2.1]oct-2-ene]?
The InChIKey is HARYIUCFFQGRMI-HTRCEHHLSA-N. The full InChI is InChI=1S/C9H11BrO4/c1-5-6-4-11-8(14-6)9(7(5)10)12-2-3-13-9/h6,8H,2-4H2,1H3/t6-,8-/m1/s1.
What are the key properties of (1'S,5'R)-3'-bromo-2'-methylspiro[1,3-dioxolane-2,4'-6,8-dioxabicyclo[3.2.1]oct-2-ene]?
(1'S,5'R)-3'-bromo-2'-methylspiro[1,3-dioxolane-2,4'-6,8-dioxabicyclo[3.2.1]oct-2-ene] has a molecular weight of 263.09 g/mol, XLogP of 1.15, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,5'R)-3'-bromo-2'-methylspiro[1,3-dioxolane-2,4'-6,8-dioxabicyclo[3.2.1]oct-2-ene] is sourced from PubChem (CID 139662914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).