dimethyl (2S,3S)-8-hydroxy-1,4-dioxaspiro[4.5]dec-6-ene-2,3-dicarboxylate

C12H16O7 — CID 101416567

IUPACdimethyl (2S,3S)-8-hydroxy-1,4-dioxaspiro[4.5]dec-6-ene-2,3-dicarboxylate
SMILESCOC(=O)[C@H]1OC2(C=CC(O)CC2)O[C@@H]1C(=O)OC
InChIInChI=1S/C12H16O7/c1-16-10(14)8-9(11(15)17-2)19-12(18-8)5-3-7(13)4-6-12/h3,5,7-9,13H,4,6H2,1-2H3/t7?,8-,9-/m0/s1
InChIKeyWQUDARVCTUZTEL-NPPUSCPJSA-N
MW272.25 g/mol
LogP-0.48
Rot. Bonds2

About dimethyl (2S,3S)-8-hydroxy-1,4-dioxaspiro[4.5]dec-6-ene-2,3-dicarboxylate

dimethyl (2S,3S)-8-hydroxy-1,4-dioxaspiro[4.5]dec-6-ene-2,3-dicarboxylate (PubChem CID 101416567) has the molecular formula C12H16O7 and a molecular weight of 272.25 g/mol. Its IUPAC name is dimethyl (2S,3S)-8-hydroxy-1,4-dioxaspiro[4.5]dec-6-ene-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2S,3S)-8-hydroxy-1,4-dioxaspiro[4.5]dec-6-ene-2,3-dicarboxylate
PubChem CID101416567
Molecular FormulaC12H16O7
Molecular Weight272.25 g/mol
Exact Mass272.09
IUPAC Namedimethyl (2S,3S)-8-hydroxy-1,4-dioxaspiro[4.5]dec-6-ene-2,3-dicarboxylate
SMILESCOC(=O)[C@H]1OC2(C=CC(O)CC2)O[C@@H]1C(=O)OC
InChIInChI=1S/C12H16O7/c1-16-10(14)8-9(11(15)17-2)19-12(18-8)5-3-7(13)4-6-12/h3,5,7-9,13H,4,6H2,1-2H3/t7?,8-,9-/m0/s1
InChIKeyWQUDARVCTUZTEL-NPPUSCPJSA-N
XLogP-0.48
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.25
LogP ≤ 5-0.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[(4S,5S)-5-[(E,3S,5R)-5-hydroxy-3-(methoxymethoxy)hex-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetic acid
CID 10495776
2-[(2R,6S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,6-dihydro-2H-pyran-6-yl]acetic acid
CID 44519219
dimethyl (2S,3S)-7-hydroxy-1,4-dioxaspiro[4.5]dec-8-ene-2,3-dicarboxylate
CID 101416570
dimethyl (2S,3S,8S)-8-hydroxy-1,4-dioxaspiro[4.5]dec-6-ene-2,3-dicarboxylate
CID 134857868
(3aS,4S,9R,10E,11aR)-4-ethyl-9-hydroxy-2,2-dimethyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one
CID 135044036
dimethyl (2R,3R)-1,4-dioxaspiro[4.5]dec-6-ene-2,3-dicarboxylate
CID 13842370
(4S,5S)-2-(6-methylhepta-1,5-dien-2-yl)-1,3-dioxolane-4,5-dicarboxylic acid
CID 20637640
2-(6-Methylhepta-1,5-dien-2-yl)-1,3-dioxolane-4,5-dicarboxylic acid
CID 23286482
2-Ethoxy-2,3-bis(octa-2,7-dienoxy)butanedioic acid
CID 87836607
(2R,3R)-2-[(E)-prop-1-enyl]-1,4-dioxaspiro[4.5]decane-3-carboxylic acid
CID 155005880
2-[(E)-prop-1-enyl]-1,4-dioxaspiro[4.5]decane-3-carboxylic acid
CID 155005886
(2R,3R)-2-prop-1-enyl-1,4-dioxaspiro[4.5]decane-3-carboxylic acid
CID 160491025

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S,3S)-8-hydroxy-1,4-dioxaspiro[4.5]dec-6-ene-2,3-dicarboxylate?
The IUPAC name of dimethyl (2S,3S)-8-hydroxy-1,4-dioxaspiro[4.5]dec-6-ene-2,3-dicarboxylate (CID 101416567) is dimethyl (2S,3S)-8-hydroxy-1,4-dioxaspiro[4.5]dec-6-ene-2,3-dicarboxylate.
What is the SMILES notation for dimethyl (2S,3S)-8-hydroxy-1,4-dioxaspiro[4.5]dec-6-ene-2,3-dicarboxylate?
The canonical SMILES for dimethyl (2S,3S)-8-hydroxy-1,4-dioxaspiro[4.5]dec-6-ene-2,3-dicarboxylate is COC(=O)[C@H]1OC2(C=CC(O)CC2)O[C@@H]1C(=O)OC.
What is the InChIKey of dimethyl (2S,3S)-8-hydroxy-1,4-dioxaspiro[4.5]dec-6-ene-2,3-dicarboxylate?
The InChIKey is WQUDARVCTUZTEL-NPPUSCPJSA-N. The full InChI is InChI=1S/C12H16O7/c1-16-10(14)8-9(11(15)17-2)19-12(18-8)5-3-7(13)4-6-12/h3,5,7-9,13H,4,6H2,1-2H3/t7?,8-,9-/m0/s1.
What are the key properties of dimethyl (2S,3S)-8-hydroxy-1,4-dioxaspiro[4.5]dec-6-ene-2,3-dicarboxylate?
dimethyl (2S,3S)-8-hydroxy-1,4-dioxaspiro[4.5]dec-6-ene-2,3-dicarboxylate has a molecular weight of 272.25 g/mol, XLogP of -0.48, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S,3S)-8-hydroxy-1,4-dioxaspiro[4.5]dec-6-ene-2,3-dicarboxylate is sourced from PubChem (CID 101416567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).