(1'S,4'aR,7'aR)-1'-methylspiro[1,3-dioxolane-2,6'-1,4,4a,5,7,7a-hexahydrocyclopenta[c]pyran]-3'-one

C11H16O4 — CID 14467427

IUPAC(1'S,4'aR,7'aR)-1'-methylspiro[1,3-dioxolane-2,6'-1,4,4a,5,7,7a-hexahydrocyclopenta[c]pyran]-3'-one
SMILESC[C@@H]1OC(=O)C[C@H]2CC3(C[C@H]21)OCCO3
InChIInChI=1S/C11H16O4/c1-7-9-6-11(13-2-3-14-11)5-8(9)4-10(12)15-7/h7-9H,2-6H2,1H3/t7-,8-,9-/m0/s1
InChIKeyXSQGDZKVEJQGBU-CIUDSAMLSA-N
MW212.24 g/mol
LogP1.09
Rot. Bonds

About (1'S,4'aR,7'aR)-1'-methylspiro[1,3-dioxolane-2,6'-1,4,4a,5,7,7a-hexahydrocyclopenta[c]pyran]-3'-one

(1'S,4'aR,7'aR)-1'-methylspiro[1,3-dioxolane-2,6'-1,4,4a,5,7,7a-hexahydrocyclopenta[c]pyran]-3'-one (PubChem CID 14467427) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is (1'S,4'aR,7'aR)-1'-methylspiro[1,3-dioxolane-2,6'-1,4,4a,5,7,7a-hexahydrocyclopenta[c]pyran]-3'-one.

Molecular Properties

Compound Name(1'S,4'aR,7'aR)-1'-methylspiro[1,3-dioxolane-2,6'-1,4,4a,5,7,7a-hexahydrocyclopenta[c]pyran]-3'-one
PubChem CID14467427
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name(1'S,4'aR,7'aR)-1'-methylspiro[1,3-dioxolane-2,6'-1,4,4a,5,7,7a-hexahydrocyclopenta[c]pyran]-3'-one
SMILESC[C@@H]1OC(=O)C[C@H]2CC3(C[C@H]21)OCCO3
InChIInChI=1S/C11H16O4/c1-7-9-6-11(13-2-3-14-11)5-8(9)4-10(12)15-7/h7-9H,2-6H2,1H3/t7-,8-,9-/m0/s1
InChIKeyXSQGDZKVEJQGBU-CIUDSAMLSA-N
XLogP1.09
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1'S,4'aR,7'aR)-1'-methylspiro[1,3-dioxolane-2,6'-1,4,4a,5,7,7a-hexahydrocyclopenta[c]pyran]-3'-one with MolForge

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Related Compounds

3-(1,4-Dioxaspiro[4.4]non-6-yl)propionic acid methyl ester
CID 10798675
methyl (4aR,5S,6S,7aS)-2,2,5-trimethyl-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]dioxine-6-carboxylate
CID 10889663
Furo[3',2'-3,4]cyclopenta[1,2-d][1,3]-dioxin-6-one, perhydro-2-methyl-
CID 543124
(4aS,6S,7aS)-6-methoxy-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one
CID 10953946
(4aS,6R,7aS)-6-methoxy-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one
CID 10975910
methyl (1'S,4'aS,7'aR)-1'-methyl-3'-oxospiro[1,3-dioxolane-2,6'-1,4,4a,5,7,7a-hexahydrocyclopenta[c]pyran]-4'-carboxylate
CID 14467430
Tert-butyl 2-(1,4-dioxaspiro[4.4]nonan-8-yl)butanoate
CID 135038740
Cyclopentane, 1-(S)-(2-methyl-1,3-dioxolan-2-yl)-2-(R)-(methoxycarbonylmethyl)-4-(R)-(2-methoxyethoxymethoxy)-
CID 560016
Cyclopentane, 1-(S)-(2-methyl-1,3-dioxolan-2-yl)-2-(R)-formylmethyl-4-(R)-(2-methoxyethoxymethoxy)-
CID 560017
1,4-Dioxaspiro[4.4]nonane-7,8-dicarboxylic acid, diethyl ester
CID 588504
2-Oxabicyclo[4.3.0]nonan-3-one, 4-endo-methyl-8,9-O-exo-isopropylidene-, (Z)
CID 611039
(1R,3aS,5R,6aR)-5-(2-methoxyethoxymethoxy)-1-(3-methoxypropyl)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one
CID 10040592

Frequently Asked Questions

What is the IUPAC name of (1'S,4'aR,7'aR)-1'-methylspiro[1,3-dioxolane-2,6'-1,4,4a,5,7,7a-hexahydrocyclopenta[c]pyran]-3'-one?
The IUPAC name of (1'S,4'aR,7'aR)-1'-methylspiro[1,3-dioxolane-2,6'-1,4,4a,5,7,7a-hexahydrocyclopenta[c]pyran]-3'-one (CID 14467427) is (1'S,4'aR,7'aR)-1'-methylspiro[1,3-dioxolane-2,6'-1,4,4a,5,7,7a-hexahydrocyclopenta[c]pyran]-3'-one.
What is the SMILES notation for (1'S,4'aR,7'aR)-1'-methylspiro[1,3-dioxolane-2,6'-1,4,4a,5,7,7a-hexahydrocyclopenta[c]pyran]-3'-one?
The canonical SMILES for (1'S,4'aR,7'aR)-1'-methylspiro[1,3-dioxolane-2,6'-1,4,4a,5,7,7a-hexahydrocyclopenta[c]pyran]-3'-one is C[C@@H]1OC(=O)C[C@H]2CC3(C[C@H]21)OCCO3.
What is the InChIKey of (1'S,4'aR,7'aR)-1'-methylspiro[1,3-dioxolane-2,6'-1,4,4a,5,7,7a-hexahydrocyclopenta[c]pyran]-3'-one?
The InChIKey is XSQGDZKVEJQGBU-CIUDSAMLSA-N. The full InChI is InChI=1S/C11H16O4/c1-7-9-6-11(13-2-3-14-11)5-8(9)4-10(12)15-7/h7-9H,2-6H2,1H3/t7-,8-,9-/m0/s1.
What are the key properties of (1'S,4'aR,7'aR)-1'-methylspiro[1,3-dioxolane-2,6'-1,4,4a,5,7,7a-hexahydrocyclopenta[c]pyran]-3'-one?
(1'S,4'aR,7'aR)-1'-methylspiro[1,3-dioxolane-2,6'-1,4,4a,5,7,7a-hexahydrocyclopenta[c]pyran]-3'-one has a molecular weight of 212.24 g/mol, XLogP of 1.09, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,4'aR,7'aR)-1'-methylspiro[1,3-dioxolane-2,6'-1,4,4a,5,7,7a-hexahydrocyclopenta[c]pyran]-3'-one is sourced from PubChem (CID 14467427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).