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

C13H18O3 — CID 14378385

IUPAC(1'S,2'R,6'S,7'R)-6'-methylspiro[1,3-dioxolane-2,10'-tricyclo[5.3.0.02,6]decane]-3'-one
SMILESC[C@@]12CCC(=O)[C@@H]1[C@@H]1[C@H]2CCC12OCCO2
InChIInChI=1S/C13H18O3/c1-12-4-3-9(14)11(12)10-8(12)2-5-13(10)15-6-7-16-13/h8,10-11H,2-7H2,1H3/t8-,10+,11-,12+/m1/s1
InChIKeyQEIXUAHXCMGGHY-KLHWPWHYSA-N
MW222.28 g/mol
LogP1.75
Rot. Bonds

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

(1'S,2'R,6'S,7'R)-6'-methylspiro[1,3-dioxolane-2,10'-tricyclo[5.3.0.02,6]decane]-3'-one (PubChem CID 14378385) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is (1'S,2'R,6'S,7'R)-6'-methylspiro[1,3-dioxolane-2,10'-tricyclo[5.3.0.02,6]decane]-3'-one.

Molecular Properties

Compound Name(1'S,2'R,6'S,7'R)-6'-methylspiro[1,3-dioxolane-2,10'-tricyclo[5.3.0.02,6]decane]-3'-one
PubChem CID14378385
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name(1'S,2'R,6'S,7'R)-6'-methylspiro[1,3-dioxolane-2,10'-tricyclo[5.3.0.02,6]decane]-3'-one
SMILESC[C@@]12CCC(=O)[C@@H]1[C@@H]1[C@H]2CCC12OCCO2
InChIInChI=1S/C13H18O3/c1-12-4-3-9(14)11(12)10-8(12)2-5-13(10)15-6-7-16-13/h8,10-11H,2-7H2,1H3/t8-,10+,11-,12+/m1/s1
InChIKeyQEIXUAHXCMGGHY-KLHWPWHYSA-N
XLogP1.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1'S,2'R,6'S,7'R)-6'-methylspiro[1,3-dioxolane-2,10'-tricyclo[5.3.0.02,6]decane]-3'-one?
The IUPAC name of (1'S,2'R,6'S,7'R)-6'-methylspiro[1,3-dioxolane-2,10'-tricyclo[5.3.0.02,6]decane]-3'-one (CID 14378385) is (1'S,2'R,6'S,7'R)-6'-methylspiro[1,3-dioxolane-2,10'-tricyclo[5.3.0.02,6]decane]-3'-one.
What is the SMILES notation for (1'S,2'R,6'S,7'R)-6'-methylspiro[1,3-dioxolane-2,10'-tricyclo[5.3.0.02,6]decane]-3'-one?
The canonical SMILES for (1'S,2'R,6'S,7'R)-6'-methylspiro[1,3-dioxolane-2,10'-tricyclo[5.3.0.02,6]decane]-3'-one is C[C@@]12CCC(=O)[C@@H]1[C@@H]1[C@H]2CCC12OCCO2.
What is the InChIKey of (1'S,2'R,6'S,7'R)-6'-methylspiro[1,3-dioxolane-2,10'-tricyclo[5.3.0.02,6]decane]-3'-one?
The InChIKey is QEIXUAHXCMGGHY-KLHWPWHYSA-N. The full InChI is InChI=1S/C13H18O3/c1-12-4-3-9(14)11(12)10-8(12)2-5-13(10)15-6-7-16-13/h8,10-11H,2-7H2,1H3/t8-,10+,11-,12+/m1/s1.
What are the key properties of (1'S,2'R,6'S,7'R)-6'-methylspiro[1,3-dioxolane-2,10'-tricyclo[5.3.0.02,6]decane]-3'-one?
(1'S,2'R,6'S,7'R)-6'-methylspiro[1,3-dioxolane-2,10'-tricyclo[5.3.0.02,6]decane]-3'-one has a molecular weight of 222.28 g/mol, XLogP of 1.75, 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,6'S,7'R)-6'-methylspiro[1,3-dioxolane-2,10'-tricyclo[5.3.0.02,6]decane]-3'-one is sourced from PubChem (CID 14378385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).