(1'S,2'R,5'S,6'S,7'R)-5',7'-dimethylspiro[1,3-dioxolane-2,10'-tricyclo[5.3.0.02,6]decane]-3'-one

C14H20O3 — CID 10752296

IUPAC(1'S,2'R,5'S,6'S,7'R)-5',7'-dimethylspiro[1,3-dioxolane-2,10'-tricyclo[5.3.0.02,6]decane]-3'-one
SMILESC[C@H]1CC(=O)[C@@H]2[C@H]1[C@@]1(C)CCC3(OCCO3)[C@@H]21
InChIInChI=1S/C14H20O3/c1-8-7-9(15)10-11(8)13(2)3-4-14(12(10)13)16-5-6-17-14/h8,10-12H,3-7H2,1-2H3/t8-,10+,11-,12-,13+/m0/s1
InChIKeyATICTPDWETXZSN-XZDSOIIUSA-N
MW236.31 g/mol
LogP2.00
Rot. Bonds

About (1'S,2'R,5'S,6'S,7'R)-5',7'-dimethylspiro[1,3-dioxolane-2,10'-tricyclo[5.3.0.02,6]decane]-3'-one

(1'S,2'R,5'S,6'S,7'R)-5',7'-dimethylspiro[1,3-dioxolane-2,10'-tricyclo[5.3.0.02,6]decane]-3'-one (PubChem CID 10752296) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is (1'S,2'R,5'S,6'S,7'R)-5',7'-dimethylspiro[1,3-dioxolane-2,10'-tricyclo[5.3.0.02,6]decane]-3'-one.

Molecular Properties

Compound Name(1'S,2'R,5'S,6'S,7'R)-5',7'-dimethylspiro[1,3-dioxolane-2,10'-tricyclo[5.3.0.02,6]decane]-3'-one
PubChem CID10752296
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name(1'S,2'R,5'S,6'S,7'R)-5',7'-dimethylspiro[1,3-dioxolane-2,10'-tricyclo[5.3.0.02,6]decane]-3'-one
SMILESC[C@H]1CC(=O)[C@@H]2[C@H]1[C@@]1(C)CCC3(OCCO3)[C@@H]21
InChIInChI=1S/C14H20O3/c1-8-7-9(15)10-11(8)13(2)3-4-14(12(10)13)16-5-6-17-14/h8,10-12H,3-7H2,1-2H3/t8-,10+,11-,12-,13+/m0/s1
InChIKeyATICTPDWETXZSN-XZDSOIIUSA-N
XLogP2.00
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1'S,2'R,5'S,6'S,7'R)-5',7'-dimethylspiro[1,3-dioxolane-2,10'-tricyclo[5.3.0.02,6]decane]-3'-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1'S,2'R,5'S,6'S,7'R)-5',7'-dimethylspiro[1,3-dioxolane-2,10'-tricyclo[5.3.0.02,6]decane]-3'-one?
The IUPAC name of (1'S,2'R,5'S,6'S,7'R)-5',7'-dimethylspiro[1,3-dioxolane-2,10'-tricyclo[5.3.0.02,6]decane]-3'-one (CID 10752296) is (1'S,2'R,5'S,6'S,7'R)-5',7'-dimethylspiro[1,3-dioxolane-2,10'-tricyclo[5.3.0.02,6]decane]-3'-one.
What is the SMILES notation for (1'S,2'R,5'S,6'S,7'R)-5',7'-dimethylspiro[1,3-dioxolane-2,10'-tricyclo[5.3.0.02,6]decane]-3'-one?
The canonical SMILES for (1'S,2'R,5'S,6'S,7'R)-5',7'-dimethylspiro[1,3-dioxolane-2,10'-tricyclo[5.3.0.02,6]decane]-3'-one is C[C@H]1CC(=O)[C@@H]2[C@H]1[C@@]1(C)CCC3(OCCO3)[C@@H]21.
What is the InChIKey of (1'S,2'R,5'S,6'S,7'R)-5',7'-dimethylspiro[1,3-dioxolane-2,10'-tricyclo[5.3.0.02,6]decane]-3'-one?
The InChIKey is ATICTPDWETXZSN-XZDSOIIUSA-N. The full InChI is InChI=1S/C14H20O3/c1-8-7-9(15)10-11(8)13(2)3-4-14(12(10)13)16-5-6-17-14/h8,10-12H,3-7H2,1-2H3/t8-,10+,11-,12-,13+/m0/s1.
What are the key properties of (1'S,2'R,5'S,6'S,7'R)-5',7'-dimethylspiro[1,3-dioxolane-2,10'-tricyclo[5.3.0.02,6]decane]-3'-one?
(1'S,2'R,5'S,6'S,7'R)-5',7'-dimethylspiro[1,3-dioxolane-2,10'-tricyclo[5.3.0.02,6]decane]-3'-one has a molecular weight of 236.31 g/mol, XLogP of 2.00, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,2'R,5'S,6'S,7'R)-5',7'-dimethylspiro[1,3-dioxolane-2,10'-tricyclo[5.3.0.02,6]decane]-3'-one is sourced from PubChem (CID 10752296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).