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

C12H18O6 — CID 139587540

IUPAC(2S,3R,4R)-4-(hydroxymethyl)-2,9-dimethoxy-2,3-dimethyl-1,6-dioxaspiro[4.4]non-8-en-7-one
SMILESCOC1=CC(=O)OC12O[C@](C)(OC)[C@H](C)C2CO
InChIInChI=1S/C12H18O6/c1-7-8(6-13)12(18-11(7,2)16-4)9(15-3)5-10(14)17-12/h5,7-8,13H,6H2,1-4H3/t7-,8?,11+,12?/m1/s1
InChIKeyLEILYYLHAKWKHN-PUUCBRQVSA-N
MW258.27 g/mol
LogP0.41
Rot. Bonds3

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

(2S,3R,4R)-4-(hydroxymethyl)-2,9-dimethoxy-2,3-dimethyl-1,6-dioxaspiro[4.4]non-8-en-7-one (PubChem CID 139587540) has the molecular formula C12H18O6 and a molecular weight of 258.27 g/mol. Its IUPAC name is (2S,3R,4R)-4-(hydroxymethyl)-2,9-dimethoxy-2,3-dimethyl-1,6-dioxaspiro[4.4]non-8-en-7-one.

Molecular Properties

Compound Name(2S,3R,4R)-4-(hydroxymethyl)-2,9-dimethoxy-2,3-dimethyl-1,6-dioxaspiro[4.4]non-8-en-7-one
PubChem CID139587540
Molecular FormulaC12H18O6
Molecular Weight258.27 g/mol
Exact Mass258.11
IUPAC Name(2S,3R,4R)-4-(hydroxymethyl)-2,9-dimethoxy-2,3-dimethyl-1,6-dioxaspiro[4.4]non-8-en-7-one
SMILESCOC1=CC(=O)OC12O[C@](C)(OC)[C@H](C)C2CO
InChIInChI=1S/C12H18O6/c1-7-8(6-13)12(18-11(7,2)16-4)9(15-3)5-10(14)17-12/h5,7-8,13H,6H2,1-4H3/t7-,8?,11+,12?/m1/s1
InChIKeyLEILYYLHAKWKHN-PUUCBRQVSA-N
XLogP0.41
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R)-4-(hydroxymethyl)-2,9-dimethoxy-2,3-dimethyl-1,6-dioxaspiro[4.4]non-8-en-7-one?
The IUPAC name of (2S,3R,4R)-4-(hydroxymethyl)-2,9-dimethoxy-2,3-dimethyl-1,6-dioxaspiro[4.4]non-8-en-7-one (CID 139587540) is (2S,3R,4R)-4-(hydroxymethyl)-2,9-dimethoxy-2,3-dimethyl-1,6-dioxaspiro[4.4]non-8-en-7-one.
What is the SMILES notation for (2S,3R,4R)-4-(hydroxymethyl)-2,9-dimethoxy-2,3-dimethyl-1,6-dioxaspiro[4.4]non-8-en-7-one?
The canonical SMILES for (2S,3R,4R)-4-(hydroxymethyl)-2,9-dimethoxy-2,3-dimethyl-1,6-dioxaspiro[4.4]non-8-en-7-one is COC1=CC(=O)OC12O[C@](C)(OC)[C@H](C)C2CO.
What is the InChIKey of (2S,3R,4R)-4-(hydroxymethyl)-2,9-dimethoxy-2,3-dimethyl-1,6-dioxaspiro[4.4]non-8-en-7-one?
The InChIKey is LEILYYLHAKWKHN-PUUCBRQVSA-N. The full InChI is InChI=1S/C12H18O6/c1-7-8(6-13)12(18-11(7,2)16-4)9(15-3)5-10(14)17-12/h5,7-8,13H,6H2,1-4H3/t7-,8?,11+,12?/m1/s1.
What are the key properties of (2S,3R,4R)-4-(hydroxymethyl)-2,9-dimethoxy-2,3-dimethyl-1,6-dioxaspiro[4.4]non-8-en-7-one?
(2S,3R,4R)-4-(hydroxymethyl)-2,9-dimethoxy-2,3-dimethyl-1,6-dioxaspiro[4.4]non-8-en-7-one has a molecular weight of 258.27 g/mol, XLogP of 0.41, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R)-4-(hydroxymethyl)-2,9-dimethoxy-2,3-dimethyl-1,6-dioxaspiro[4.4]non-8-en-7-one is sourced from PubChem (CID 139587540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).