(1'S,3'S,5'S,7'S)-spiro[1,3-dioxolane-2,6'-tricyclo[5.1.0.03,5]octane]-2'-one

C10H12O3 — CID 98164014

IUPAC(1'S,3'S,5'S,7'S)-spiro[1,3-dioxolane-2,6'-tricyclo[5.1.0.03,5]octane]-2'-one
SMILESO=C1[C@H]2C[C@@H]2C2(OCCO2)[C@H]2C[C@H]12
InChIInChI=1S/C10H12O3/c11-9-5-3-7(5)10(8-4-6(8)9)12-1-2-13-10/h5-8H,1-4H2/t5-,6-,7-,8-/m0/s1
InChIKeyBXEPXNJZQDKLGV-XAMCCFCMSA-N
MW180.20 g/mol
LogP0.58
Rot. Bonds

About (1'S,3'S,5'S,7'S)-spiro[1,3-dioxolane-2,6'-tricyclo[5.1.0.03,5]octane]-2'-one

(1'S,3'S,5'S,7'S)-spiro[1,3-dioxolane-2,6'-tricyclo[5.1.0.03,5]octane]-2'-one (PubChem CID 98164014) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is (1'S,3'S,5'S,7'S)-spiro[1,3-dioxolane-2,6'-tricyclo[5.1.0.03,5]octane]-2'-one.

Molecular Properties

Compound Name(1'S,3'S,5'S,7'S)-spiro[1,3-dioxolane-2,6'-tricyclo[5.1.0.03,5]octane]-2'-one
PubChem CID98164014
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Name(1'S,3'S,5'S,7'S)-spiro[1,3-dioxolane-2,6'-tricyclo[5.1.0.03,5]octane]-2'-one
SMILESO=C1[C@H]2C[C@@H]2C2(OCCO2)[C@H]2C[C@H]12
InChIInChI=1S/C10H12O3/c11-9-5-3-7(5)10(8-4-6(8)9)12-1-2-13-10/h5-8H,1-4H2/t5-,6-,7-,8-/m0/s1
InChIKeyBXEPXNJZQDKLGV-XAMCCFCMSA-N
XLogP0.58
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1'S,3'S,5'S,7'S)-spiro[1,3-dioxolane-2,6'-tricyclo[5.1.0.03,5]octane]-2'-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

spiro[1,3-dioxolane-2,6'-tricyclo[5.1.0.03,5]octane]-2'-one
CID 90482556
CID 98126640
CID 98126640
2',5'-Dibromo-1',2',3',3'a,4',5',6'a-octahydrodispiro[(1,3)-dioxolane-2,3'-pentalene-6',2''-(1,3)-dioxolane]
CID 4074565
CID 10661453
CID 10661453
methyl 2'-oxospiro[1,3-dioxolane-2,5'-bicyclo[4.1.0]heptane]-3'-carboxylate
CID 118298660
(1S,3R,5S,7S)-tricyclo[5.1.0.03,5]octane-2,6-dione
CID 98164011
(1'R,2'R,3'S,5'S,6'S,7'R,9'S,10'S)-spiro[1,3-dioxolane-2,11'-pentacyclo[5.4.0.02,6.03,10.05,9]undecane]-8'-one
CID 98083900
(1'S,2'R,3'R,5'S,6'S,7'R,9'R,10'R)-spiro[1,3-dioxolane-2,11'-pentacyclo[5.4.0.02,6.03,10.05,9]undecane]-8'-one
CID 99722786
3-[(1'R,2'R)-4'-hydroxyspiro[1,3-dioxolane-2,9'-3-oxa-7-thiabicyclo[3.3.1]nonane]-2'-yl]thian-4-one
CID 134838367
(3'aS,8'bS)-2'-bromo-5'-hydroxyspiro[1,3-dioxolane-2,1'-2,3,3a,4a,5,6,7,8,8a,8b-decahydrocyclopenta[a]indene]-4'-one
CID 90682023
(3'aR,8'bR)-2'-bromo-5'-hydroxyspiro[1,3-dioxolane-2,1'-2,3,3a,4a,5,6,7,8,8a,8b-decahydrocyclopenta[a]indene]-4'-one
CID 162412842
CID 134859791
CID 134859791

Frequently Asked Questions

What is the IUPAC name of (1'S,3'S,5'S,7'S)-spiro[1,3-dioxolane-2,6'-tricyclo[5.1.0.03,5]octane]-2'-one?
The IUPAC name of (1'S,3'S,5'S,7'S)-spiro[1,3-dioxolane-2,6'-tricyclo[5.1.0.03,5]octane]-2'-one (CID 98164014) is (1'S,3'S,5'S,7'S)-spiro[1,3-dioxolane-2,6'-tricyclo[5.1.0.03,5]octane]-2'-one.
What is the SMILES notation for (1'S,3'S,5'S,7'S)-spiro[1,3-dioxolane-2,6'-tricyclo[5.1.0.03,5]octane]-2'-one?
The canonical SMILES for (1'S,3'S,5'S,7'S)-spiro[1,3-dioxolane-2,6'-tricyclo[5.1.0.03,5]octane]-2'-one is O=C1[C@H]2C[C@@H]2C2(OCCO2)[C@H]2C[C@H]12.
What is the InChIKey of (1'S,3'S,5'S,7'S)-spiro[1,3-dioxolane-2,6'-tricyclo[5.1.0.03,5]octane]-2'-one?
The InChIKey is BXEPXNJZQDKLGV-XAMCCFCMSA-N. The full InChI is InChI=1S/C10H12O3/c11-9-5-3-7(5)10(8-4-6(8)9)12-1-2-13-10/h5-8H,1-4H2/t5-,6-,7-,8-/m0/s1.
What are the key properties of (1'S,3'S,5'S,7'S)-spiro[1,3-dioxolane-2,6'-tricyclo[5.1.0.03,5]octane]-2'-one?
(1'S,3'S,5'S,7'S)-spiro[1,3-dioxolane-2,6'-tricyclo[5.1.0.03,5]octane]-2'-one has a molecular weight of 180.20 g/mol, XLogP of 0.58, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,3'S,5'S,7'S)-spiro[1,3-dioxolane-2,6'-tricyclo[5.1.0.03,5]octane]-2'-one is sourced from PubChem (CID 98164014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).