(3aS,5aS,8bS)-2,2-dimethyl-3a,4,5,5a,6,8b-hexahydroindeno[4,5-d][1,3]dioxol-7-one

C12H16O3 — CID 102507463

IUPAC(3aS,5aS,8bS)-2,2-dimethyl-3a,4,5,5a,6,8b-hexahydroindeno[4,5-d][1,3]dioxol-7-one
SMILESCC1(C)O[C@H]2CC[C@H]3CC(=O)C=C3[C@@H]2O1
InChIInChI=1S/C12H16O3/c1-12(2)14-10-4-3-7-5-8(13)6-9(7)11(10)15-12/h6-7,10-11H,3-5H2,1-2H3/t7-,10-,11-/m0/s1
InChIKeyBPZSBSBMRILHSK-SWPVVBRQSA-N
MW208.26 g/mol
LogP1.82
Rot. Bonds

About (3aS,5aS,8bS)-2,2-dimethyl-3a,4,5,5a,6,8b-hexahydroindeno[4,5-d][1,3]dioxol-7-one

(3aS,5aS,8bS)-2,2-dimethyl-3a,4,5,5a,6,8b-hexahydroindeno[4,5-d][1,3]dioxol-7-one (PubChem CID 102507463) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is (3aS,5aS,8bS)-2,2-dimethyl-3a,4,5,5a,6,8b-hexahydroindeno[4,5-d][1,3]dioxol-7-one.

Molecular Properties

Compound Name(3aS,5aS,8bS)-2,2-dimethyl-3a,4,5,5a,6,8b-hexahydroindeno[4,5-d][1,3]dioxol-7-one
PubChem CID102507463
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name(3aS,5aS,8bS)-2,2-dimethyl-3a,4,5,5a,6,8b-hexahydroindeno[4,5-d][1,3]dioxol-7-one
SMILESCC1(C)O[C@H]2CC[C@H]3CC(=O)C=C3[C@@H]2O1
InChIInChI=1S/C12H16O3/c1-12(2)14-10-4-3-7-5-8(13)6-9(7)11(10)15-12/h6-7,10-11H,3-5H2,1-2H3/t7-,10-,11-/m0/s1
InChIKeyBPZSBSBMRILHSK-SWPVVBRQSA-N
XLogP1.82
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aS,5aS,8bS)-2,2-dimethyl-3a,4,5,5a,6,8b-hexahydroindeno[4,5-d][1,3]dioxol-7-one?
The IUPAC name of (3aS,5aS,8bS)-2,2-dimethyl-3a,4,5,5a,6,8b-hexahydroindeno[4,5-d][1,3]dioxol-7-one (CID 102507463) is (3aS,5aS,8bS)-2,2-dimethyl-3a,4,5,5a,6,8b-hexahydroindeno[4,5-d][1,3]dioxol-7-one.
What is the SMILES notation for (3aS,5aS,8bS)-2,2-dimethyl-3a,4,5,5a,6,8b-hexahydroindeno[4,5-d][1,3]dioxol-7-one?
The canonical SMILES for (3aS,5aS,8bS)-2,2-dimethyl-3a,4,5,5a,6,8b-hexahydroindeno[4,5-d][1,3]dioxol-7-one is CC1(C)O[C@H]2CC[C@H]3CC(=O)C=C3[C@@H]2O1.
What is the InChIKey of (3aS,5aS,8bS)-2,2-dimethyl-3a,4,5,5a,6,8b-hexahydroindeno[4,5-d][1,3]dioxol-7-one?
The InChIKey is BPZSBSBMRILHSK-SWPVVBRQSA-N. The full InChI is InChI=1S/C12H16O3/c1-12(2)14-10-4-3-7-5-8(13)6-9(7)11(10)15-12/h6-7,10-11H,3-5H2,1-2H3/t7-,10-,11-/m0/s1.
What are the key properties of (3aS,5aS,8bS)-2,2-dimethyl-3a,4,5,5a,6,8b-hexahydroindeno[4,5-d][1,3]dioxol-7-one?
(3aS,5aS,8bS)-2,2-dimethyl-3a,4,5,5a,6,8b-hexahydroindeno[4,5-d][1,3]dioxol-7-one has a molecular weight of 208.26 g/mol, XLogP of 1.82, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5aS,8bS)-2,2-dimethyl-3a,4,5,5a,6,8b-hexahydroindeno[4,5-d][1,3]dioxol-7-one is sourced from PubChem (CID 102507463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).