(3'S,3'aR,6'aR)-3'-methylspiro[1,3-dioxolane-2,4'-2,3,3a,5,6,6a-hexahydropentalene]-1'-one

C11H16O3 — CID 11481005

IUPAC(3'S,3'aR,6'aR)-3'-methylspiro[1,3-dioxolane-2,4'-2,3,3a,5,6,6a-hexahydropentalene]-1'-one
SMILESC[C@H]1CC(=O)[C@@H]2CCC3(OCCO3)[C@H]12
InChIInChI=1S/C11H16O3/c1-7-6-9(12)8-2-3-11(10(7)8)13-4-5-14-11/h7-8,10H,2-6H2,1H3/t7-,8-,10+/m0/s1
InChIKeyZKJVGTQCAOZPMY-OYNCUSHFSA-N
MW196.25 g/mol
LogP1.36
Rot. Bonds

About (3'S,3'aR,6'aR)-3'-methylspiro[1,3-dioxolane-2,4'-2,3,3a,5,6,6a-hexahydropentalene]-1'-one

(3'S,3'aR,6'aR)-3'-methylspiro[1,3-dioxolane-2,4'-2,3,3a,5,6,6a-hexahydropentalene]-1'-one (PubChem CID 11481005) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is (3'S,3'aR,6'aR)-3'-methylspiro[1,3-dioxolane-2,4'-2,3,3a,5,6,6a-hexahydropentalene]-1'-one.

Molecular Properties

Compound Name(3'S,3'aR,6'aR)-3'-methylspiro[1,3-dioxolane-2,4'-2,3,3a,5,6,6a-hexahydropentalene]-1'-one
PubChem CID11481005
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name(3'S,3'aR,6'aR)-3'-methylspiro[1,3-dioxolane-2,4'-2,3,3a,5,6,6a-hexahydropentalene]-1'-one
SMILESC[C@H]1CC(=O)[C@@H]2CCC3(OCCO3)[C@H]12
InChIInChI=1S/C11H16O3/c1-7-6-9(12)8-2-3-11(10(7)8)13-4-5-14-11/h7-8,10H,2-6H2,1H3/t7-,8-,10+/m0/s1
InChIKeyZKJVGTQCAOZPMY-OYNCUSHFSA-N
XLogP1.36
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3'S,3'aR,6'aR)-3'-methylspiro[1,3-dioxolane-2,4'-2,3,3a,5,6,6a-hexahydropentalene]-1'-one with MolForge

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Related Compounds

(3'aR,6'aS)-hexahydro-1'H-spiro(1,3-dioxolane-2,2'-pentalen)-5'-one
CID 11030443
(3A'S,6A'S)-Tetrahydro-2'H-spiro[[1,3]dioxolane-2,1'-pentalen]-4'(5'H)-one
CID 12996075
4-[(3aR,6aR)-3-oxospiro[1,2,3a,5,6,6a-hexahydropentalene-4,2'-1,3-dioxolane]-1-yl]butanal
CID 90682019
(1R)-1-fluorospiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxolane]-2-one
CID 164531305
(3'aR,4'R,6'aS)-3'a-methyl-4'-propan-2-ylspiro[1,3-dioxolane-2,6'-3,4,5,6a-tetrahydro-2H-pentalene]-1'-one
CID 53348444
1-[(1'R,3'aS,6'aS)-3'a,6'a-dimethylspiro[1,3-dioxolane-2,5'-2,3,4,6-tetrahydro-1H-pentalene]-1'-yl]ethanone
CID 54768334
(3'aR,4'R)-3'a-methyl-4'-propan-2-ylspiro[1,3-dioxolane-2,6'-3,4,5,6a-tetrahydro-2H-pentalene]-1'-one
CID 134859077
(3R)-3-[(2-methyl-1,3-dioxolan-2-yl)methyl]-2-pentylcyclopentan-1-one
CID 135039758
(3'aS,3'bS,6'aR,7'aS)-3'a,5',5'-trimethylspiro[1,3-dioxolane-2,3'-2,3b,6,6a,7,7a-hexahydro-1H-cyclopenta[a]pentalene]-4'-one
CID 135048424
(1R,8R,11R)-3,3,11-Trimethyl-6,6-ethylenedioxybicyclo[6.3.0]undecan-2-one
CID 139057878
4-[(3aS,6aS)-3-oxospiro[1,2,3a,5,6,6a-hexahydropentalene-4,2'-1,3-dioxolane]-1-yl]butanal
CID 162412944
(3'aS,6'aS)-5,5-dimethylspiro[1,3-dioxane-2,4'-2,3,3a,5,6,6a-hexahydropentalene]-1'-one
CID 162412945

Frequently Asked Questions

What is the IUPAC name of (3'S,3'aR,6'aR)-3'-methylspiro[1,3-dioxolane-2,4'-2,3,3a,5,6,6a-hexahydropentalene]-1'-one?
The IUPAC name of (3'S,3'aR,6'aR)-3'-methylspiro[1,3-dioxolane-2,4'-2,3,3a,5,6,6a-hexahydropentalene]-1'-one (CID 11481005) is (3'S,3'aR,6'aR)-3'-methylspiro[1,3-dioxolane-2,4'-2,3,3a,5,6,6a-hexahydropentalene]-1'-one.
What is the SMILES notation for (3'S,3'aR,6'aR)-3'-methylspiro[1,3-dioxolane-2,4'-2,3,3a,5,6,6a-hexahydropentalene]-1'-one?
The canonical SMILES for (3'S,3'aR,6'aR)-3'-methylspiro[1,3-dioxolane-2,4'-2,3,3a,5,6,6a-hexahydropentalene]-1'-one is C[C@H]1CC(=O)[C@@H]2CCC3(OCCO3)[C@H]12.
What is the InChIKey of (3'S,3'aR,6'aR)-3'-methylspiro[1,3-dioxolane-2,4'-2,3,3a,5,6,6a-hexahydropentalene]-1'-one?
The InChIKey is ZKJVGTQCAOZPMY-OYNCUSHFSA-N. The full InChI is InChI=1S/C11H16O3/c1-7-6-9(12)8-2-3-11(10(7)8)13-4-5-14-11/h7-8,10H,2-6H2,1H3/t7-,8-,10+/m0/s1.
What are the key properties of (3'S,3'aR,6'aR)-3'-methylspiro[1,3-dioxolane-2,4'-2,3,3a,5,6,6a-hexahydropentalene]-1'-one?
(3'S,3'aR,6'aR)-3'-methylspiro[1,3-dioxolane-2,4'-2,3,3a,5,6,6a-hexahydropentalene]-1'-one has a molecular weight of 196.25 g/mol, XLogP of 1.36, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3'S,3'aR,6'aR)-3'-methylspiro[1,3-dioxolane-2,4'-2,3,3a,5,6,6a-hexahydropentalene]-1'-one is sourced from PubChem (CID 11481005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).