(1'S,4'R)-1',7',7'-trimethylspiro[1,3-dioxolane-2,3'-bicyclo[2.2.1]heptane]-2'-one

C12H18O3 — CID 99645709

IUPAC(1'S,4'R)-1',7',7'-trimethylspiro[1,3-dioxolane-2,3'-bicyclo[2.2.1]heptane]-2'-one
SMILESCC1(C)[C@H]2CC[C@]1(C)C(=O)C21OCCO1
InChIInChI=1S/C12H18O3/c1-10(2)8-4-5-11(10,3)9(13)12(8)14-6-7-15-12/h8H,4-7H2,1-3H3/t8-,11-/m1/s1
InChIKeyFMRXYMYIRCZQJV-LDYMZIIASA-N
MW210.27 g/mol
LogP1.75
Rot. Bonds

About (1'S,4'R)-1',7',7'-trimethylspiro[1,3-dioxolane-2,3'-bicyclo[2.2.1]heptane]-2'-one

(1'S,4'R)-1',7',7'-trimethylspiro[1,3-dioxolane-2,3'-bicyclo[2.2.1]heptane]-2'-one (PubChem CID 99645709) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is (1'S,4'R)-1',7',7'-trimethylspiro[1,3-dioxolane-2,3'-bicyclo[2.2.1]heptane]-2'-one.

Molecular Properties

Compound Name(1'S,4'R)-1',7',7'-trimethylspiro[1,3-dioxolane-2,3'-bicyclo[2.2.1]heptane]-2'-one
PubChem CID99645709
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name(1'S,4'R)-1',7',7'-trimethylspiro[1,3-dioxolane-2,3'-bicyclo[2.2.1]heptane]-2'-one
SMILESCC1(C)[C@H]2CC[C@]1(C)C(=O)C21OCCO1
InChIInChI=1S/C12H18O3/c1-10(2)8-4-5-11(10,3)9(13)12(8)14-6-7-15-12/h8H,4-7H2,1-3H3/t8-,11-/m1/s1
InChIKeyFMRXYMYIRCZQJV-LDYMZIIASA-N
XLogP1.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
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,4'R)-1',7',7'-trimethylspiro[1,3-dioxolane-2,3'-bicyclo[2.2.1]heptane]-2'-one?
The IUPAC name of (1'S,4'R)-1',7',7'-trimethylspiro[1,3-dioxolane-2,3'-bicyclo[2.2.1]heptane]-2'-one (CID 99645709) is (1'S,4'R)-1',7',7'-trimethylspiro[1,3-dioxolane-2,3'-bicyclo[2.2.1]heptane]-2'-one.
What is the SMILES notation for (1'S,4'R)-1',7',7'-trimethylspiro[1,3-dioxolane-2,3'-bicyclo[2.2.1]heptane]-2'-one?
The canonical SMILES for (1'S,4'R)-1',7',7'-trimethylspiro[1,3-dioxolane-2,3'-bicyclo[2.2.1]heptane]-2'-one is CC1(C)[C@H]2CC[C@]1(C)C(=O)C21OCCO1.
What is the InChIKey of (1'S,4'R)-1',7',7'-trimethylspiro[1,3-dioxolane-2,3'-bicyclo[2.2.1]heptane]-2'-one?
The InChIKey is FMRXYMYIRCZQJV-LDYMZIIASA-N. The full InChI is InChI=1S/C12H18O3/c1-10(2)8-4-5-11(10,3)9(13)12(8)14-6-7-15-12/h8H,4-7H2,1-3H3/t8-,11-/m1/s1.
What are the key properties of (1'S,4'R)-1',7',7'-trimethylspiro[1,3-dioxolane-2,3'-bicyclo[2.2.1]heptane]-2'-one?
(1'S,4'R)-1',7',7'-trimethylspiro[1,3-dioxolane-2,3'-bicyclo[2.2.1]heptane]-2'-one has a molecular weight of 210.27 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,4'R)-1',7',7'-trimethylspiro[1,3-dioxolane-2,3'-bicyclo[2.2.1]heptane]-2'-one is sourced from PubChem (CID 99645709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).