(2R,3S,5R)-2,9-dimethoxy-2,3-dimethyl-4-methylidene-1,6-dioxaspiro[4.4]non-8-en-7-one

C12H16O5 — CID 102308004

IUPAC(2R,3S,5R)-2,9-dimethoxy-2,3-dimethyl-4-methylidene-1,6-dioxaspiro[4.4]non-8-en-7-one
SMILESC=C1[C@H](C)[C@](C)(OC)O[C@@]12OC(=O)C=C2OC
InChIInChI=1S/C12H16O5/c1-7-8(2)12(17-11(7,3)15-5)9(14-4)6-10(13)16-12/h6-7H,2H2,1,3-5H3/t7-,11+,12-/m0/s1
InChIKeyKXOFTNMGLNQQNY-BPTDKIDVSA-N
MW240.25 g/mol
LogP1.35
Rot. Bonds2

About (2R,3S,5R)-2,9-dimethoxy-2,3-dimethyl-4-methylidene-1,6-dioxaspiro[4.4]non-8-en-7-one

(2R,3S,5R)-2,9-dimethoxy-2,3-dimethyl-4-methylidene-1,6-dioxaspiro[4.4]non-8-en-7-one (PubChem CID 102308004) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is (2R,3S,5R)-2,9-dimethoxy-2,3-dimethyl-4-methylidene-1,6-dioxaspiro[4.4]non-8-en-7-one.

Molecular Properties

Compound Name(2R,3S,5R)-2,9-dimethoxy-2,3-dimethyl-4-methylidene-1,6-dioxaspiro[4.4]non-8-en-7-one
PubChem CID102308004
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Name(2R,3S,5R)-2,9-dimethoxy-2,3-dimethyl-4-methylidene-1,6-dioxaspiro[4.4]non-8-en-7-one
SMILESC=C1[C@H](C)[C@](C)(OC)O[C@@]12OC(=O)C=C2OC
InChIInChI=1S/C12H16O5/c1-7-8(2)12(17-11(7,3)15-5)9(14-4)6-10(13)16-12/h6-7H,2H2,1,3-5H3/t7-,11+,12-/m0/s1
InChIKeyKXOFTNMGLNQQNY-BPTDKIDVSA-N
XLogP1.35
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R)-2,9-dimethoxy-2,3-dimethyl-4-methylidene-1,6-dioxaspiro[4.4]non-8-en-7-one?
The IUPAC name of (2R,3S,5R)-2,9-dimethoxy-2,3-dimethyl-4-methylidene-1,6-dioxaspiro[4.4]non-8-en-7-one (CID 102308004) is (2R,3S,5R)-2,9-dimethoxy-2,3-dimethyl-4-methylidene-1,6-dioxaspiro[4.4]non-8-en-7-one.
What is the SMILES notation for (2R,3S,5R)-2,9-dimethoxy-2,3-dimethyl-4-methylidene-1,6-dioxaspiro[4.4]non-8-en-7-one?
The canonical SMILES for (2R,3S,5R)-2,9-dimethoxy-2,3-dimethyl-4-methylidene-1,6-dioxaspiro[4.4]non-8-en-7-one is C=C1[C@H](C)[C@](C)(OC)O[C@@]12OC(=O)C=C2OC.
What is the InChIKey of (2R,3S,5R)-2,9-dimethoxy-2,3-dimethyl-4-methylidene-1,6-dioxaspiro[4.4]non-8-en-7-one?
The InChIKey is KXOFTNMGLNQQNY-BPTDKIDVSA-N. The full InChI is InChI=1S/C12H16O5/c1-7-8(2)12(17-11(7,3)15-5)9(14-4)6-10(13)16-12/h6-7H,2H2,1,3-5H3/t7-,11+,12-/m0/s1.
What are the key properties of (2R,3S,5R)-2,9-dimethoxy-2,3-dimethyl-4-methylidene-1,6-dioxaspiro[4.4]non-8-en-7-one?
(2R,3S,5R)-2,9-dimethoxy-2,3-dimethyl-4-methylidene-1,6-dioxaspiro[4.4]non-8-en-7-one has a molecular weight of 240.25 g/mol, XLogP of 1.35, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R)-2,9-dimethoxy-2,3-dimethyl-4-methylidene-1,6-dioxaspiro[4.4]non-8-en-7-one is sourced from PubChem (CID 102308004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).