(1'R,2'S,3'R,4'R,7'S,8'R)-3',6',6'-trimethylspiro[1,3-dioxolane-2,9'-tetracyclo[6.3.0.02,4.03,7]undecane]-5'-one

C16H22O3 — CID 11118878

IUPAC(1'R,2'S,3'R,4'R,7'S,8'R)-3',6',6'-trimethylspiro[1,3-dioxolane-2,9'-tetracyclo[6.3.0.02,4.03,7]undecane]-5'-one
SMILESCC1(C)C(=O)[C@@H]2[C@@H]3[C@H]4CCC5(OCCO5)[C@H]4[C@H]1[C@@]32C
InChIInChI=1S/C16H22O3/c1-14(2)12-10-8(4-5-16(10)18-6-7-19-16)9-11(13(14)17)15(9,12)3/h8-12H,4-7H2,1-3H3/t8-,9+,10-,11+,12-,15+/m1/s1
InChIKeyAYJJXENKHCLJHY-WMINBDIOSA-N
MW262.35 g/mol
LogP2.25
Rot. Bonds

About (1'R,2'S,3'R,4'R,7'S,8'R)-3',6',6'-trimethylspiro[1,3-dioxolane-2,9'-tetracyclo[6.3.0.02,4.03,7]undecane]-5'-one

(1'R,2'S,3'R,4'R,7'S,8'R)-3',6',6'-trimethylspiro[1,3-dioxolane-2,9'-tetracyclo[6.3.0.02,4.03,7]undecane]-5'-one (PubChem CID 11118878) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is (1'R,2'S,3'R,4'R,7'S,8'R)-3',6',6'-trimethylspiro[1,3-dioxolane-2,9'-tetracyclo[6.3.0.02,4.03,7]undecane]-5'-one.

Molecular Properties

Compound Name(1'R,2'S,3'R,4'R,7'S,8'R)-3',6',6'-trimethylspiro[1,3-dioxolane-2,9'-tetracyclo[6.3.0.02,4.03,7]undecane]-5'-one
PubChem CID11118878
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Name(1'R,2'S,3'R,4'R,7'S,8'R)-3',6',6'-trimethylspiro[1,3-dioxolane-2,9'-tetracyclo[6.3.0.02,4.03,7]undecane]-5'-one
SMILESCC1(C)C(=O)[C@@H]2[C@@H]3[C@H]4CCC5(OCCO5)[C@H]4[C@H]1[C@@]32C
InChIInChI=1S/C16H22O3/c1-14(2)12-10-8(4-5-16(10)18-6-7-19-16)9-11(13(14)17)15(9,12)3/h8-12H,4-7H2,1-3H3/t8-,9+,10-,11+,12-,15+/m1/s1
InChIKeyAYJJXENKHCLJHY-WMINBDIOSA-N
XLogP2.25
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1'R,2'S,3'R,4'R,7'S,8'R)-3',6',6'-trimethylspiro[1,3-dioxolane-2,9'-tetracyclo[6.3.0.02,4.03,7]undecane]-5'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1'R,2'S,3'R,4'R,7'S,8'R)-3',6',6'-trimethylspiro[1,3-dioxolane-2,9'-tetracyclo[6.3.0.02,4.03,7]undecane]-5'-one?
The IUPAC name of (1'R,2'S,3'R,4'R,7'S,8'R)-3',6',6'-trimethylspiro[1,3-dioxolane-2,9'-tetracyclo[6.3.0.02,4.03,7]undecane]-5'-one (CID 11118878) is (1'R,2'S,3'R,4'R,7'S,8'R)-3',6',6'-trimethylspiro[1,3-dioxolane-2,9'-tetracyclo[6.3.0.02,4.03,7]undecane]-5'-one.
What is the SMILES notation for (1'R,2'S,3'R,4'R,7'S,8'R)-3',6',6'-trimethylspiro[1,3-dioxolane-2,9'-tetracyclo[6.3.0.02,4.03,7]undecane]-5'-one?
The canonical SMILES for (1'R,2'S,3'R,4'R,7'S,8'R)-3',6',6'-trimethylspiro[1,3-dioxolane-2,9'-tetracyclo[6.3.0.02,4.03,7]undecane]-5'-one is CC1(C)C(=O)[C@@H]2[C@@H]3[C@H]4CCC5(OCCO5)[C@H]4[C@H]1[C@@]32C.
What is the InChIKey of (1'R,2'S,3'R,4'R,7'S,8'R)-3',6',6'-trimethylspiro[1,3-dioxolane-2,9'-tetracyclo[6.3.0.02,4.03,7]undecane]-5'-one?
The InChIKey is AYJJXENKHCLJHY-WMINBDIOSA-N. The full InChI is InChI=1S/C16H22O3/c1-14(2)12-10-8(4-5-16(10)18-6-7-19-16)9-11(13(14)17)15(9,12)3/h8-12H,4-7H2,1-3H3/t8-,9+,10-,11+,12-,15+/m1/s1.
What are the key properties of (1'R,2'S,3'R,4'R,7'S,8'R)-3',6',6'-trimethylspiro[1,3-dioxolane-2,9'-tetracyclo[6.3.0.02,4.03,7]undecane]-5'-one?
(1'R,2'S,3'R,4'R,7'S,8'R)-3',6',6'-trimethylspiro[1,3-dioxolane-2,9'-tetracyclo[6.3.0.02,4.03,7]undecane]-5'-one has a molecular weight of 262.35 g/mol, XLogP of 2.25, 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,3'R,4'R,7'S,8'R)-3',6',6'-trimethylspiro[1,3-dioxolane-2,9'-tetracyclo[6.3.0.02,4.03,7]undecane]-5'-one is sourced from PubChem (CID 11118878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).