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

C18H24O3 — CID 101088163

IUPAC(1R,2S)-2-butyl-7'-methylspiro[cyclohexane-1,2'-pyrano[4,3-b]pyran]-5'-one
SMILESCCCC[C@H]1CCCC[C@]12C=Cc1c(cc(C)oc1=O)O2
InChIInChI=1S/C18H24O3/c1-3-4-7-14-8-5-6-10-18(14)11-9-15-16(21-18)12-13(2)20-17(15)19/h9,11-12,14H,3-8,10H2,1-2H3/t14-,18-/m0/s1
InChIKeyVUOITAUCJREJOK-KSSFIOAISA-N
MW288.39 g/mol
LogP4.47
Rot. Bonds3

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

(1R,2S)-2-butyl-7'-methylspiro[cyclohexane-1,2'-pyrano[4,3-b]pyran]-5'-one (PubChem CID 101088163) has the molecular formula C18H24O3 and a molecular weight of 288.39 g/mol. Its IUPAC name is (1R,2S)-2-butyl-7'-methylspiro[cyclohexane-1,2'-pyrano[4,3-b]pyran]-5'-one.

Molecular Properties

Compound Name(1R,2S)-2-butyl-7'-methylspiro[cyclohexane-1,2'-pyrano[4,3-b]pyran]-5'-one
PubChem CID101088163
Molecular FormulaC18H24O3
Molecular Weight288.39 g/mol
Exact Mass288.17
IUPAC Name(1R,2S)-2-butyl-7'-methylspiro[cyclohexane-1,2'-pyrano[4,3-b]pyran]-5'-one
SMILESCCCC[C@H]1CCCC[C@]12C=Cc1c(cc(C)oc1=O)O2
InChIInChI=1S/C18H24O3/c1-3-4-7-14-8-5-6-10-18(14)11-9-15-16(21-18)12-13(2)20-17(15)19/h9,11-12,14H,3-8,10H2,1-2H3/t14-,18-/m0/s1
InChIKeyVUOITAUCJREJOK-KSSFIOAISA-N
XLogP4.47
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,2S)-2-butyl-7'-methylspiro[cyclohexane-1,2'-pyrano[4,3-b]pyran]-5'-one?
The IUPAC name of (1R,2S)-2-butyl-7'-methylspiro[cyclohexane-1,2'-pyrano[4,3-b]pyran]-5'-one (CID 101088163) is (1R,2S)-2-butyl-7'-methylspiro[cyclohexane-1,2'-pyrano[4,3-b]pyran]-5'-one.
What is the SMILES notation for (1R,2S)-2-butyl-7'-methylspiro[cyclohexane-1,2'-pyrano[4,3-b]pyran]-5'-one?
The canonical SMILES for (1R,2S)-2-butyl-7'-methylspiro[cyclohexane-1,2'-pyrano[4,3-b]pyran]-5'-one is CCCC[C@H]1CCCC[C@]12C=Cc1c(cc(C)oc1=O)O2.
What is the InChIKey of (1R,2S)-2-butyl-7'-methylspiro[cyclohexane-1,2'-pyrano[4,3-b]pyran]-5'-one?
The InChIKey is VUOITAUCJREJOK-KSSFIOAISA-N. The full InChI is InChI=1S/C18H24O3/c1-3-4-7-14-8-5-6-10-18(14)11-9-15-16(21-18)12-13(2)20-17(15)19/h9,11-12,14H,3-8,10H2,1-2H3/t14-,18-/m0/s1.
What are the key properties of (1R,2S)-2-butyl-7'-methylspiro[cyclohexane-1,2'-pyrano[4,3-b]pyran]-5'-one?
(1R,2S)-2-butyl-7'-methylspiro[cyclohexane-1,2'-pyrano[4,3-b]pyran]-5'-one has a molecular weight of 288.39 g/mol, XLogP of 4.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-2-butyl-7'-methylspiro[cyclohexane-1,2'-pyrano[4,3-b]pyran]-5'-one is sourced from PubChem (CID 101088163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).