(1'S,5S,6'R)-2,2-dimethylspiro[1,3-dioxolane-5,8'-bicyclo[4.2.0]octane]-4,7'-dione

C12H16O4 — CID 134919519

IUPAC(1'S,5S,6'R)-2,2-dimethylspiro[1,3-dioxolane-5,8'-bicyclo[4.2.0]octane]-4,7'-dione
SMILESCC1(C)OC(=O)[C@@]2(O1)C(=O)[C@@H]1CCCC[C@@H]12
InChIInChI=1S/C12H16O4/c1-11(2)15-10(14)12(16-11)8-6-4-3-5-7(8)9(12)13/h7-8H,3-6H2,1-2H3/t7-,8+,12+/m1/s1
InChIKeyRBCMPIKMYFAJCK-LWINAJNOSA-N
MW224.26 g/mol
LogP1.42
Rot. Bonds

About (1'S,5S,6'R)-2,2-dimethylspiro[1,3-dioxolane-5,8'-bicyclo[4.2.0]octane]-4,7'-dione

(1'S,5S,6'R)-2,2-dimethylspiro[1,3-dioxolane-5,8'-bicyclo[4.2.0]octane]-4,7'-dione (PubChem CID 134919519) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is (1'S,5S,6'R)-2,2-dimethylspiro[1,3-dioxolane-5,8'-bicyclo[4.2.0]octane]-4,7'-dione.

Molecular Properties

Compound Name(1'S,5S,6'R)-2,2-dimethylspiro[1,3-dioxolane-5,8'-bicyclo[4.2.0]octane]-4,7'-dione
PubChem CID134919519
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name(1'S,5S,6'R)-2,2-dimethylspiro[1,3-dioxolane-5,8'-bicyclo[4.2.0]octane]-4,7'-dione
SMILESCC1(C)OC(=O)[C@@]2(O1)C(=O)[C@@H]1CCCC[C@@H]12
InChIInChI=1S/C12H16O4/c1-11(2)15-10(14)12(16-11)8-6-4-3-5-7(8)9(12)13/h7-8H,3-6H2,1-2H3/t7-,8+,12+/m1/s1
InChIKeyRBCMPIKMYFAJCK-LWINAJNOSA-N
XLogP1.42
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1'S,5S,6'R)-2,2-dimethylspiro[1,3-dioxolane-5,8'-bicyclo[4.2.0]octane]-4,7'-dione?
The IUPAC name of (1'S,5S,6'R)-2,2-dimethylspiro[1,3-dioxolane-5,8'-bicyclo[4.2.0]octane]-4,7'-dione (CID 134919519) is (1'S,5S,6'R)-2,2-dimethylspiro[1,3-dioxolane-5,8'-bicyclo[4.2.0]octane]-4,7'-dione.
What is the SMILES notation for (1'S,5S,6'R)-2,2-dimethylspiro[1,3-dioxolane-5,8'-bicyclo[4.2.0]octane]-4,7'-dione?
The canonical SMILES for (1'S,5S,6'R)-2,2-dimethylspiro[1,3-dioxolane-5,8'-bicyclo[4.2.0]octane]-4,7'-dione is CC1(C)OC(=O)[C@@]2(O1)C(=O)[C@@H]1CCCC[C@@H]12.
What is the InChIKey of (1'S,5S,6'R)-2,2-dimethylspiro[1,3-dioxolane-5,8'-bicyclo[4.2.0]octane]-4,7'-dione?
The InChIKey is RBCMPIKMYFAJCK-LWINAJNOSA-N. The full InChI is InChI=1S/C12H16O4/c1-11(2)15-10(14)12(16-11)8-6-4-3-5-7(8)9(12)13/h7-8H,3-6H2,1-2H3/t7-,8+,12+/m1/s1.
What are the key properties of (1'S,5S,6'R)-2,2-dimethylspiro[1,3-dioxolane-5,8'-bicyclo[4.2.0]octane]-4,7'-dione?
(1'S,5S,6'R)-2,2-dimethylspiro[1,3-dioxolane-5,8'-bicyclo[4.2.0]octane]-4,7'-dione has a molecular weight of 224.26 g/mol, XLogP of 1.42, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,5S,6'R)-2,2-dimethylspiro[1,3-dioxolane-5,8'-bicyclo[4.2.0]octane]-4,7'-dione is sourced from PubChem (CID 134919519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).