(3aR,7aS)-spiro[4,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-one

C12H16O3 — CID 10932685

IUPAC(3aR,7aS)-spiro[4,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-one
SMILESO=C1C=C[C@@H]2OC3(CCCCC3)O[C@@H]2C1
InChIInChI=1S/C12H16O3/c13-9-4-5-10-11(8-9)15-12(14-10)6-2-1-3-7-12/h4-5,10-11H,1-3,6-8H2/t10-,11+/m0/s1
InChIKeyPLQAHPSMMXXAKN-WDEREUQCSA-N
MW208.26 g/mol
LogP1.96
Rot. Bonds

About (3aR,7aS)-spiro[4,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-one

(3aR,7aS)-spiro[4,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-one (PubChem CID 10932685) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is (3aR,7aS)-spiro[4,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-one.

Molecular Properties

Compound Name(3aR,7aS)-spiro[4,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-one
PubChem CID10932685
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name(3aR,7aS)-spiro[4,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-one
SMILESO=C1C=C[C@@H]2OC3(CCCCC3)O[C@@H]2C1
InChIInChI=1S/C12H16O3/c13-9-4-5-10-11(8-9)15-12(14-10)6-2-1-3-7-12/h4-5,10-11H,1-3,6-8H2/t10-,11+/m0/s1
InChIKeyPLQAHPSMMXXAKN-WDEREUQCSA-N
XLogP1.96
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 ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3aR,7aS)-spiro[4,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-one with MolForge

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Related Compounds

(3aR,7aS)-2,2-Dimethyl-3a,4-dihydrobenzo[d][1,3]dioxol-5(7aH)-one
CID 12403840
1,3-Benzodioxol-5(4H)-one, 3a,7a-dihydro-2,2-dimethyl-, cis-
CID 10329700
(2S,3S,4aR,8aR)-2,3,4a,8a-Tetrahydro-2,3-dimethoxy-2,3-dimethyl-1,4-benzodioxin-6(5H)-one
CID 10705322
(3aR,7aS)-6-iodo-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one
CID 11392234
(3aS,7aR)-2,2,3a-trimethyl-4,7a-dihydro-1,3-benzodioxol-5-one
CID 45378978
(2R,3aS,7aR)-2-but-3-enyl-7a-methyl-3a,4-dihydro-1,3-benzodioxol-5-one
CID 102364654
(4aR,8aS)-4a-propoxy-2,3,8,8a-tetrahydro-1,4-benzodioxin-7-one
CID 102527704
(3aR,7aS)-2,2,6-trimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one
CID 134856085
(3aS,7aR)-2,2,7a-trimethyl-3a,4-dihydro-1,3-benzodioxol-5-one
CID 135023804
(2S,3S,4aR,8aR)-2,3-diethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-7-one
CID 164676186
(1R,2R)-1,2-Dihydroxy-3-cyclopropen-5-one 1,2-Cyclohexyl Ketal
CID 11084740
(3aS,6aS)-spiro[3a,6a-dihydrocyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-one
CID 11521235

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-spiro[4,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-one?
The IUPAC name of (3aR,7aS)-spiro[4,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-one (CID 10932685) is (3aR,7aS)-spiro[4,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-one.
What is the SMILES notation for (3aR,7aS)-spiro[4,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-one?
The canonical SMILES for (3aR,7aS)-spiro[4,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-one is O=C1C=C[C@@H]2OC3(CCCCC3)O[C@@H]2C1.
What is the InChIKey of (3aR,7aS)-spiro[4,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-one?
The InChIKey is PLQAHPSMMXXAKN-WDEREUQCSA-N. The full InChI is InChI=1S/C12H16O3/c13-9-4-5-10-11(8-9)15-12(14-10)6-2-1-3-7-12/h4-5,10-11H,1-3,6-8H2/t10-,11+/m0/s1.
What are the key properties of (3aR,7aS)-spiro[4,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-one?
(3aR,7aS)-spiro[4,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-one has a molecular weight of 208.26 g/mol, XLogP of 1.96, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-spiro[4,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-one is sourced from PubChem (CID 10932685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).