(1'S,4'R)-spiro[1,3-dioxolane-2,6'-bicyclo[2.2.1]heptane]-2'-one

C9H12O3 — CID 131162623

IUPAC(1'S,4'R)-spiro[1,3-dioxolane-2,6'-bicyclo[2.2.1]heptane]-2'-one
SMILESO=C1C[C@H]2C[C@@H]1C1(C2)OCCO1
InChIInChI=1S/C9H12O3/c10-8-4-6-3-7(8)9(5-6)11-1-2-12-9/h6-7H,1-5H2/t6-,7+/m1/s1
InChIKeyUYSOBYAYECVYOH-RQJHMYQMSA-N
MW168.19 g/mol
LogP0.73
Rot. Bonds

About (1'S,4'R)-spiro[1,3-dioxolane-2,6'-bicyclo[2.2.1]heptane]-2'-one

(1'S,4'R)-spiro[1,3-dioxolane-2,6'-bicyclo[2.2.1]heptane]-2'-one (PubChem CID 131162623) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is (1'S,4'R)-spiro[1,3-dioxolane-2,6'-bicyclo[2.2.1]heptane]-2'-one.

Molecular Properties

Compound Name(1'S,4'R)-spiro[1,3-dioxolane-2,6'-bicyclo[2.2.1]heptane]-2'-one
PubChem CID131162623
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name(1'S,4'R)-spiro[1,3-dioxolane-2,6'-bicyclo[2.2.1]heptane]-2'-one
SMILESO=C1C[C@H]2C[C@@H]1C1(C2)OCCO1
InChIInChI=1S/C9H12O3/c10-8-4-6-3-7(8)9(5-6)11-1-2-12-9/h6-7H,1-5H2/t6-,7+/m1/s1
InChIKeyUYSOBYAYECVYOH-RQJHMYQMSA-N
XLogP0.73
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,4R)-spiro[bicyclo[2.2.1]heptane-6,1'-cyclobutane]-2-one
CID 10630681
7,7-dimethylbicyclo[3.3.1]nonan-3-one
CID 118703373
(3'aR,6'S,7'aS)-6'-methylspiro[1,3-dioxolane-2,4'-5,6,7,7a-tetrahydro-3aH-1-benzofuran]-3'-one
CID 11310383
1-bromotricyclo[3.2.1.02,7]octan-3-one
CID 131859974
(1'S,3'E,4'R)-3'-(dimethylaminomethylidene)spiro[1,3-dioxolane-2,6'-bicyclo[2.2.1]heptane]-2'-one
CID 177426404
(3aR,6aS)-spiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxolane]-2-one;(3'aS,6'aR)-spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-ol
CID 160614712
(1'R,2'S,6'R,7'R)-spiro[1,3-dioxolane-2,8'-4-oxatricyclo[5.2.1.02,6]decane]-3',5'-dione
CID 14781082
7-sulfanyl-1,4-dioxaspiro[4.5]decan-8-one
CID 87163817
spiro[1,3-dioxolane-2,6'-bicyclo[2.2.1]hept-2-ene]-2'-carboxylic acid
CID 14381790
CID 10661453
CID 10661453
(3'aR,6'aR)-spiro[1,3-dioxolane-2,4'-2,3,3a,5,6,6a-hexahydropentalene]-1'-one
CID 11252354
7'-methylspiro[1,3-dioxolane-2,1'-2,3,3a,5,6,7,8,8a-octahydroazulene]-4'-one
CID 559651

Frequently Asked Questions

What is the IUPAC name of (1'S,4'R)-spiro[1,3-dioxolane-2,6'-bicyclo[2.2.1]heptane]-2'-one?
The IUPAC name of (1'S,4'R)-spiro[1,3-dioxolane-2,6'-bicyclo[2.2.1]heptane]-2'-one (CID 131162623) is (1'S,4'R)-spiro[1,3-dioxolane-2,6'-bicyclo[2.2.1]heptane]-2'-one.
What is the SMILES notation for (1'S,4'R)-spiro[1,3-dioxolane-2,6'-bicyclo[2.2.1]heptane]-2'-one?
The canonical SMILES for (1'S,4'R)-spiro[1,3-dioxolane-2,6'-bicyclo[2.2.1]heptane]-2'-one is O=C1C[C@H]2C[C@@H]1C1(C2)OCCO1.
What is the InChIKey of (1'S,4'R)-spiro[1,3-dioxolane-2,6'-bicyclo[2.2.1]heptane]-2'-one?
The InChIKey is UYSOBYAYECVYOH-RQJHMYQMSA-N. The full InChI is InChI=1S/C9H12O3/c10-8-4-6-3-7(8)9(5-6)11-1-2-12-9/h6-7H,1-5H2/t6-,7+/m1/s1.
What are the key properties of (1'S,4'R)-spiro[1,3-dioxolane-2,6'-bicyclo[2.2.1]heptane]-2'-one?
(1'S,4'R)-spiro[1,3-dioxolane-2,6'-bicyclo[2.2.1]heptane]-2'-one has a molecular weight of 168.19 g/mol, XLogP of 0.73, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,4'R)-spiro[1,3-dioxolane-2,6'-bicyclo[2.2.1]heptane]-2'-one is sourced from PubChem (CID 131162623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).