(1'R,2'S,6'R,7'S)-1'-methylspiro[1,3-dioxolane-2,8'-tricyclo[5.3.0.02,6]dec-4-ene]-3'-one

C13H16O3 — CID 10727636

IUPAC(1'R,2'S,6'R,7'S)-1'-methylspiro[1,3-dioxolane-2,8'-tricyclo[5.3.0.02,6]dec-4-ene]-3'-one
SMILESC[C@]12CCC3(OCCO3)[C@H]1[C@@H]1C=CC(=O)[C@@H]12
InChIInChI=1S/C13H16O3/c1-12-4-5-13(15-6-7-16-13)11(12)8-2-3-9(14)10(8)12/h2-3,8,10-11H,4-7H2,1H3/t8-,10-,11+,12-/m1/s1
InChIKeyOBZZTFCFJPRNFL-KXGXSXBTSA-N
MW220.27 g/mol
LogP1.53
Rot. Bonds

About (1'R,2'S,6'R,7'S)-1'-methylspiro[1,3-dioxolane-2,8'-tricyclo[5.3.0.02,6]dec-4-ene]-3'-one

(1'R,2'S,6'R,7'S)-1'-methylspiro[1,3-dioxolane-2,8'-tricyclo[5.3.0.02,6]dec-4-ene]-3'-one (PubChem CID 10727636) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is (1'R,2'S,6'R,7'S)-1'-methylspiro[1,3-dioxolane-2,8'-tricyclo[5.3.0.02,6]dec-4-ene]-3'-one.

Molecular Properties

Compound Name(1'R,2'S,6'R,7'S)-1'-methylspiro[1,3-dioxolane-2,8'-tricyclo[5.3.0.02,6]dec-4-ene]-3'-one
PubChem CID10727636
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name(1'R,2'S,6'R,7'S)-1'-methylspiro[1,3-dioxolane-2,8'-tricyclo[5.3.0.02,6]dec-4-ene]-3'-one
SMILESC[C@]12CCC3(OCCO3)[C@H]1[C@@H]1C=CC(=O)[C@@H]12
InChIInChI=1S/C13H16O3/c1-12-4-5-13(15-6-7-16-13)11(12)8-2-3-9(14)10(8)12/h2-3,8,10-11H,4-7H2,1H3/t8-,10-,11+,12-/m1/s1
InChIKeyOBZZTFCFJPRNFL-KXGXSXBTSA-N
XLogP1.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1'R,2'S,6'R,7'S)-1'-methylspiro[1,3-dioxolane-2,8'-tricyclo[5.3.0.02,6]dec-4-ene]-3'-one?
The IUPAC name of (1'R,2'S,6'R,7'S)-1'-methylspiro[1,3-dioxolane-2,8'-tricyclo[5.3.0.02,6]dec-4-ene]-3'-one (CID 10727636) is (1'R,2'S,6'R,7'S)-1'-methylspiro[1,3-dioxolane-2,8'-tricyclo[5.3.0.02,6]dec-4-ene]-3'-one.
What is the SMILES notation for (1'R,2'S,6'R,7'S)-1'-methylspiro[1,3-dioxolane-2,8'-tricyclo[5.3.0.02,6]dec-4-ene]-3'-one?
The canonical SMILES for (1'R,2'S,6'R,7'S)-1'-methylspiro[1,3-dioxolane-2,8'-tricyclo[5.3.0.02,6]dec-4-ene]-3'-one is C[C@]12CCC3(OCCO3)[C@H]1[C@@H]1C=CC(=O)[C@@H]12.
What is the InChIKey of (1'R,2'S,6'R,7'S)-1'-methylspiro[1,3-dioxolane-2,8'-tricyclo[5.3.0.02,6]dec-4-ene]-3'-one?
The InChIKey is OBZZTFCFJPRNFL-KXGXSXBTSA-N. The full InChI is InChI=1S/C13H16O3/c1-12-4-5-13(15-6-7-16-13)11(12)8-2-3-9(14)10(8)12/h2-3,8,10-11H,4-7H2,1H3/t8-,10-,11+,12-/m1/s1.
What are the key properties of (1'R,2'S,6'R,7'S)-1'-methylspiro[1,3-dioxolane-2,8'-tricyclo[5.3.0.02,6]dec-4-ene]-3'-one?
(1'R,2'S,6'R,7'S)-1'-methylspiro[1,3-dioxolane-2,8'-tricyclo[5.3.0.02,6]dec-4-ene]-3'-one has a molecular weight of 220.27 g/mol, XLogP of 1.53, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,2'S,6'R,7'S)-1'-methylspiro[1,3-dioxolane-2,8'-tricyclo[5.3.0.02,6]dec-4-ene]-3'-one is sourced from PubChem (CID 10727636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).