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

C15H18O4 — CID 12046342

IUPAC(1S,2S)-2-methoxy-7'-methylspiro[cyclohexane-1,2'-pyrano[4,3-b]pyran]-5'-one
SMILESCO[C@H]1CCCC[C@]12C=Cc1c(cc(C)oc1=O)O2
InChIInChI=1S/C15H18O4/c1-10-9-12-11(14(16)18-10)6-8-15(19-12)7-4-3-5-13(15)17-2/h6,8-9,13H,3-5,7H2,1-2H3/t13-,15-/m0/s1
InChIKeyVXMYFUUKYQONSG-ZFWWWQNUSA-N
MW262.31 g/mol
LogP2.68
Rot. Bonds1

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

(1S,2S)-2-methoxy-7'-methylspiro[cyclohexane-1,2'-pyrano[4,3-b]pyran]-5'-one (PubChem CID 12046342) has the molecular formula C15H18O4 and a molecular weight of 262.31 g/mol. Its IUPAC name is (1S,2S)-2-methoxy-7'-methylspiro[cyclohexane-1,2'-pyrano[4,3-b]pyran]-5'-one.

Molecular Properties

Compound Name(1S,2S)-2-methoxy-7'-methylspiro[cyclohexane-1,2'-pyrano[4,3-b]pyran]-5'-one
PubChem CID12046342
Molecular FormulaC15H18O4
Molecular Weight262.31 g/mol
Exact Mass262.12
IUPAC Name(1S,2S)-2-methoxy-7'-methylspiro[cyclohexane-1,2'-pyrano[4,3-b]pyran]-5'-one
SMILESCO[C@H]1CCCC[C@]12C=Cc1c(cc(C)oc1=O)O2
InChIInChI=1S/C15H18O4/c1-10-9-12-11(14(16)18-10)6-8-15(19-12)7-4-3-5-13(15)17-2/h6,8-9,13H,3-5,7H2,1-2H3/t13-,15-/m0/s1
InChIKeyVXMYFUUKYQONSG-ZFWWWQNUSA-N
XLogP2.68
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,2S)-2-methoxy-7'-methylspiro[cyclohexane-1,2'-pyrano[4,3-b]pyran]-5'-one?
The IUPAC name of (1S,2S)-2-methoxy-7'-methylspiro[cyclohexane-1,2'-pyrano[4,3-b]pyran]-5'-one (CID 12046342) is (1S,2S)-2-methoxy-7'-methylspiro[cyclohexane-1,2'-pyrano[4,3-b]pyran]-5'-one.
What is the SMILES notation for (1S,2S)-2-methoxy-7'-methylspiro[cyclohexane-1,2'-pyrano[4,3-b]pyran]-5'-one?
The canonical SMILES for (1S,2S)-2-methoxy-7'-methylspiro[cyclohexane-1,2'-pyrano[4,3-b]pyran]-5'-one is CO[C@H]1CCCC[C@]12C=Cc1c(cc(C)oc1=O)O2.
What is the InChIKey of (1S,2S)-2-methoxy-7'-methylspiro[cyclohexane-1,2'-pyrano[4,3-b]pyran]-5'-one?
The InChIKey is VXMYFUUKYQONSG-ZFWWWQNUSA-N. The full InChI is InChI=1S/C15H18O4/c1-10-9-12-11(14(16)18-10)6-8-15(19-12)7-4-3-5-13(15)17-2/h6,8-9,13H,3-5,7H2,1-2H3/t13-,15-/m0/s1.
What are the key properties of (1S,2S)-2-methoxy-7'-methylspiro[cyclohexane-1,2'-pyrano[4,3-b]pyran]-5'-one?
(1S,2S)-2-methoxy-7'-methylspiro[cyclohexane-1,2'-pyrano[4,3-b]pyran]-5'-one has a molecular weight of 262.31 g/mol, XLogP of 2.68, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-2-methoxy-7'-methylspiro[cyclohexane-1,2'-pyrano[4,3-b]pyran]-5'-one is sourced from PubChem (CID 12046342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).