(1R,2S)-2,7'-dimethylspiro[cyclohexane-1,2'-pyrano[4,3-b]pyran]-5'-one

C15H18O3 — CID 101088162

IUPAC(1R,2S)-2,7'-dimethylspiro[cyclohexane-1,2'-pyrano[4,3-b]pyran]-5'-one
SMILESCc1cc2c(c(=O)o1)C=C[C@]1(CCCC[C@@H]1C)O2
InChIInChI=1S/C15H18O3/c1-10-5-3-4-7-15(10)8-6-12-13(18-15)9-11(2)17-14(12)16/h6,8-10H,3-5,7H2,1-2H3/t10-,15-/m0/s1
InChIKeyLJSBHKGOVNQPOT-BONVTDFDSA-N
MW246.31 g/mol
LogP3.30
Rot. Bonds

About (1R,2S)-2,7'-dimethylspiro[cyclohexane-1,2'-pyrano[4,3-b]pyran]-5'-one

(1R,2S)-2,7'-dimethylspiro[cyclohexane-1,2'-pyrano[4,3-b]pyran]-5'-one (PubChem CID 101088162) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is (1R,2S)-2,7'-dimethylspiro[cyclohexane-1,2'-pyrano[4,3-b]pyran]-5'-one.

Molecular Properties

Compound Name(1R,2S)-2,7'-dimethylspiro[cyclohexane-1,2'-pyrano[4,3-b]pyran]-5'-one
PubChem CID101088162
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name(1R,2S)-2,7'-dimethylspiro[cyclohexane-1,2'-pyrano[4,3-b]pyran]-5'-one
SMILESCc1cc2c(c(=O)o1)C=C[C@]1(CCCC[C@@H]1C)O2
InChIInChI=1S/C15H18O3/c1-10-5-3-4-7-15(10)8-6-12-13(18-15)9-11(2)17-14(12)16/h6,8-10H,3-5,7H2,1-2H3/t10-,15-/m0/s1
InChIKeyLJSBHKGOVNQPOT-BONVTDFDSA-N
XLogP3.30
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,2S)-2,7'-dimethylspiro[cyclohexane-1,2'-pyrano[4,3-b]pyran]-5'-one?
The IUPAC name of (1R,2S)-2,7'-dimethylspiro[cyclohexane-1,2'-pyrano[4,3-b]pyran]-5'-one (CID 101088162) is (1R,2S)-2,7'-dimethylspiro[cyclohexane-1,2'-pyrano[4,3-b]pyran]-5'-one.
What is the SMILES notation for (1R,2S)-2,7'-dimethylspiro[cyclohexane-1,2'-pyrano[4,3-b]pyran]-5'-one?
The canonical SMILES for (1R,2S)-2,7'-dimethylspiro[cyclohexane-1,2'-pyrano[4,3-b]pyran]-5'-one is Cc1cc2c(c(=O)o1)C=C[C@]1(CCCC[C@@H]1C)O2.
What is the InChIKey of (1R,2S)-2,7'-dimethylspiro[cyclohexane-1,2'-pyrano[4,3-b]pyran]-5'-one?
The InChIKey is LJSBHKGOVNQPOT-BONVTDFDSA-N. The full InChI is InChI=1S/C15H18O3/c1-10-5-3-4-7-15(10)8-6-12-13(18-15)9-11(2)17-14(12)16/h6,8-10H,3-5,7H2,1-2H3/t10-,15-/m0/s1.
What are the key properties of (1R,2S)-2,7'-dimethylspiro[cyclohexane-1,2'-pyrano[4,3-b]pyran]-5'-one?
(1R,2S)-2,7'-dimethylspiro[cyclohexane-1,2'-pyrano[4,3-b]pyran]-5'-one has a molecular weight of 246.31 g/mol, XLogP of 3.30, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-2,7'-dimethylspiro[cyclohexane-1,2'-pyrano[4,3-b]pyran]-5'-one is sourced from PubChem (CID 101088162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).