dipropan-2-yl (2S,3S)-7-hydroxy-1,4-dioxaspiro[4.5]dec-8-ene-2,3-dicarboxylate

C16H24O7 — CID 101416565

IUPACdipropan-2-yl (2S,3S)-7-hydroxy-1,4-dioxaspiro[4.5]dec-8-ene-2,3-dicarboxylate
SMILESCC(C)OC(=O)[C@H]1OC2(CC=CC(O)C2)O[C@@H]1C(=O)OC(C)C
InChIInChI=1S/C16H24O7/c1-9(2)20-14(18)12-13(15(19)21-10(3)4)23-16(22-12)7-5-6-11(17)8-16/h5-6,9-13,17H,7-8H2,1-4H3/t11?,12-,13-/m0/s1
InChIKeySRVPMISDCZEWLW-SPOOISQMSA-N
MW328.36 g/mol
LogP1.08
Rot. Bonds4

About dipropan-2-yl (2S,3S)-7-hydroxy-1,4-dioxaspiro[4.5]dec-8-ene-2,3-dicarboxylate

dipropan-2-yl (2S,3S)-7-hydroxy-1,4-dioxaspiro[4.5]dec-8-ene-2,3-dicarboxylate (PubChem CID 101416565) has the molecular formula C16H24O7 and a molecular weight of 328.36 g/mol. Its IUPAC name is dipropan-2-yl (2S,3S)-7-hydroxy-1,4-dioxaspiro[4.5]dec-8-ene-2,3-dicarboxylate.

Molecular Properties

Compound Namedipropan-2-yl (2S,3S)-7-hydroxy-1,4-dioxaspiro[4.5]dec-8-ene-2,3-dicarboxylate
PubChem CID101416565
Molecular FormulaC16H24O7
Molecular Weight328.36 g/mol
Exact Mass328.15
IUPAC Namedipropan-2-yl (2S,3S)-7-hydroxy-1,4-dioxaspiro[4.5]dec-8-ene-2,3-dicarboxylate
SMILESCC(C)OC(=O)[C@H]1OC2(CC=CC(O)C2)O[C@@H]1C(=O)OC(C)C
InChIInChI=1S/C16H24O7/c1-9(2)20-14(18)12-13(15(19)21-10(3)4)23-16(22-12)7-5-6-11(17)8-16/h5-6,9-13,17H,7-8H2,1-4H3/t11?,12-,13-/m0/s1
InChIKeySRVPMISDCZEWLW-SPOOISQMSA-N
XLogP1.08
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 51.08
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

dimethyl (2S,3S)-1,4-dioxaspiro[4.5]dec-7-ene-2,3-dicarboxylate
CID 101416561
dimethyl (2S,3S)-8-hydroxy-1,4-dioxaspiro[4.5]dec-6-ene-2,3-dicarboxylate
CID 101416567
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
dimethyl (2R,3R)-1,4-dioxaspiro[4.5]dec-6-ene-2,3-dicarboxylate
CID 13842370
(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
2-Prop-1-enyl-1,4-dioxaspiro[4.5]decane-3-carboxylic acid
CID 160491026
(3R,5Z,9R)-9-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-3-hydroxy-4,7-dihydro-3H-oxonine-2,8-dione
CID 11120458
methyl (3aS,4R,5R,7aR)-4,5-dihydroxy-2,2-dimethyl-5,7a-dihydro-4H-1,3-benzodioxole-3a-carboxylate
CID 11276593
dimethyl (2R,3R)-1,4-dioxaspiro[4.5]dec-7-ene-2,3-dicarboxylate
CID 11988481

Frequently Asked Questions

What is the IUPAC name of dipropan-2-yl (2S,3S)-7-hydroxy-1,4-dioxaspiro[4.5]dec-8-ene-2,3-dicarboxylate?
The IUPAC name of dipropan-2-yl (2S,3S)-7-hydroxy-1,4-dioxaspiro[4.5]dec-8-ene-2,3-dicarboxylate (CID 101416565) is dipropan-2-yl (2S,3S)-7-hydroxy-1,4-dioxaspiro[4.5]dec-8-ene-2,3-dicarboxylate.
What is the SMILES notation for dipropan-2-yl (2S,3S)-7-hydroxy-1,4-dioxaspiro[4.5]dec-8-ene-2,3-dicarboxylate?
The canonical SMILES for dipropan-2-yl (2S,3S)-7-hydroxy-1,4-dioxaspiro[4.5]dec-8-ene-2,3-dicarboxylate is CC(C)OC(=O)[C@H]1OC2(CC=CC(O)C2)O[C@@H]1C(=O)OC(C)C.
What is the InChIKey of dipropan-2-yl (2S,3S)-7-hydroxy-1,4-dioxaspiro[4.5]dec-8-ene-2,3-dicarboxylate?
The InChIKey is SRVPMISDCZEWLW-SPOOISQMSA-N. The full InChI is InChI=1S/C16H24O7/c1-9(2)20-14(18)12-13(15(19)21-10(3)4)23-16(22-12)7-5-6-11(17)8-16/h5-6,9-13,17H,7-8H2,1-4H3/t11?,12-,13-/m0/s1.
What are the key properties of dipropan-2-yl (2S,3S)-7-hydroxy-1,4-dioxaspiro[4.5]dec-8-ene-2,3-dicarboxylate?
dipropan-2-yl (2S,3S)-7-hydroxy-1,4-dioxaspiro[4.5]dec-8-ene-2,3-dicarboxylate has a molecular weight of 328.36 g/mol, XLogP of 1.08, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl (2S,3S)-7-hydroxy-1,4-dioxaspiro[4.5]dec-8-ene-2,3-dicarboxylate is sourced from PubChem (CID 101416565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).