3-[(5R,8R,10R)-8-[(2S)-2-methyl-5-oxooxolan-2-yl]-2-oxo-1,3,9-trioxaspiro[4.5]decan-10-yl]propanal

C15H20O7 — CID 53360796

IUPAC3-[(5R,8R,10R)-8-[(2S)-2-methyl-5-oxooxolan-2-yl]-2-oxo-1,3,9-trioxaspiro[4.5]decan-10-yl]propanal
SMILESC[C@@]1([C@H]2CC[C@@]3(COC(=O)O3)[C@@H](CCC=O)O2)CCC(=O)O1
InChIInChI=1S/C15H20O7/c1-14(6-5-12(17)21-14)10-4-7-15(9-19-13(18)22-15)11(20-10)3-2-8-16/h8,10-11H,2-7,9H2,1H3/t10-,11-,14+,15-/m1/s1
InChIKeySPOFVHGBZWCCOV-HKCMKHECSA-N
MW312.32 g/mol
LogP1.51
Rot. Bonds4

About 3-[(5R,8R,10R)-8-[(2S)-2-methyl-5-oxooxolan-2-yl]-2-oxo-1,3,9-trioxaspiro[4.5]decan-10-yl]propanal

3-[(5R,8R,10R)-8-[(2S)-2-methyl-5-oxooxolan-2-yl]-2-oxo-1,3,9-trioxaspiro[4.5]decan-10-yl]propanal (PubChem CID 53360796) has the molecular formula C15H20O7 and a molecular weight of 312.32 g/mol. Its IUPAC name is 3-[(5R,8R,10R)-8-[(2S)-2-methyl-5-oxooxolan-2-yl]-2-oxo-1,3,9-trioxaspiro[4.5]decan-10-yl]propanal.

Molecular Properties

Compound Name3-[(5R,8R,10R)-8-[(2S)-2-methyl-5-oxooxolan-2-yl]-2-oxo-1,3,9-trioxaspiro[4.5]decan-10-yl]propanal
PubChem CID53360796
Molecular FormulaC15H20O7
Molecular Weight312.32 g/mol
Exact Mass312.12
IUPAC Name3-[(5R,8R,10R)-8-[(2S)-2-methyl-5-oxooxolan-2-yl]-2-oxo-1,3,9-trioxaspiro[4.5]decan-10-yl]propanal
SMILESC[C@@]1([C@H]2CC[C@@]3(COC(=O)O3)[C@@H](CCC=O)O2)CCC(=O)O1
InChIInChI=1S/C15H20O7/c1-14(6-5-12(17)21-14)10-4-7-15(9-19-13(18)22-15)11(20-10)3-2-8-16/h8,10-11H,2-7,9H2,1H3/t10-,11-,14+,15-/m1/s1
InChIKeySPOFVHGBZWCCOV-HKCMKHECSA-N
XLogP1.51
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[(5R,8R,10R)-8-[(2S)-2-methyl-5-oxooxolan-2-yl]-2-oxo-1,3,9-trioxaspiro[4.5]decan-10-yl]propanal with MolForge

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Launch Full Analysis

Related Compounds

(5R)-5-butyl-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oxolan-2-one
CID 10868459
(2S,2'R,2''R,3''S,5'S,5''R)-5''-((7S,8S,10R)-8,10-dimethyl-1,4,6-trioxaspiro[4.5]decan-7-yl)-5'-ethyl-2,3''-dimethyldecahydro-[2,2':5',2''-terfuran]-5(2H)-one
CID 14163852
(6R)-6-butyl-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oxan-2-one
CID 102392244
(3aR,6aS)-spiro[3,3a,6,6a-tetrahydrofuro[2,3-c]furan-4,2'-oxane]-2-one
CID 134844320
ethyl 3-[(6R)-6-butyl-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxyoxan-2-yl]propanoate
CID 134974932
[(1R,2R,3S,4S,5R,8R,9S,10S,11R,12R,14S)-9-acetyloxy-5-ethyl-14-fluoro-2,4,8,10,12,14-hexamethyl-7-oxo-6,15,16-trioxatricyclo[9.3.1.11,12]hexadecan-3-yl] acetate
CID 177505820
(5S)-5-[(2R)-5,5-dimethyloxolan-2-yl]-5-methyloxolan-2-one
CID 10976452
(1S,2S,4R,7S,8R,10R,12S)-2,7,12-trimethyl-5,11,15-trioxatetracyclo[10.2.1.01,10.04,8]pentadecan-6-one
CID 11311639
3-[5-(1,3-Dioxolan-2-yl)-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]propanoic acid
CID 12791185
5-[5-(Bromomethyl)-5-methoxyoxolan-2-yl]-5-methyloxolan-2-one
CID 12944771
3-(5-Methoxy-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl)propanoic acid
CID 13104460
4-(2,2-Dimethyl-1,3-dioxolan-4-yl)-2,2,7-trimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one
CID 20580574

Frequently Asked Questions

What is the IUPAC name of 3-[(5R,8R,10R)-8-[(2S)-2-methyl-5-oxooxolan-2-yl]-2-oxo-1,3,9-trioxaspiro[4.5]decan-10-yl]propanal?
The IUPAC name of 3-[(5R,8R,10R)-8-[(2S)-2-methyl-5-oxooxolan-2-yl]-2-oxo-1,3,9-trioxaspiro[4.5]decan-10-yl]propanal (CID 53360796) is 3-[(5R,8R,10R)-8-[(2S)-2-methyl-5-oxooxolan-2-yl]-2-oxo-1,3,9-trioxaspiro[4.5]decan-10-yl]propanal.
What is the SMILES notation for 3-[(5R,8R,10R)-8-[(2S)-2-methyl-5-oxooxolan-2-yl]-2-oxo-1,3,9-trioxaspiro[4.5]decan-10-yl]propanal?
The canonical SMILES for 3-[(5R,8R,10R)-8-[(2S)-2-methyl-5-oxooxolan-2-yl]-2-oxo-1,3,9-trioxaspiro[4.5]decan-10-yl]propanal is C[C@@]1([C@H]2CC[C@@]3(COC(=O)O3)[C@@H](CCC=O)O2)CCC(=O)O1.
What is the InChIKey of 3-[(5R,8R,10R)-8-[(2S)-2-methyl-5-oxooxolan-2-yl]-2-oxo-1,3,9-trioxaspiro[4.5]decan-10-yl]propanal?
The InChIKey is SPOFVHGBZWCCOV-HKCMKHECSA-N. The full InChI is InChI=1S/C15H20O7/c1-14(6-5-12(17)21-14)10-4-7-15(9-19-13(18)22-15)11(20-10)3-2-8-16/h8,10-11H,2-7,9H2,1H3/t10-,11-,14+,15-/m1/s1.
What are the key properties of 3-[(5R,8R,10R)-8-[(2S)-2-methyl-5-oxooxolan-2-yl]-2-oxo-1,3,9-trioxaspiro[4.5]decan-10-yl]propanal?
3-[(5R,8R,10R)-8-[(2S)-2-methyl-5-oxooxolan-2-yl]-2-oxo-1,3,9-trioxaspiro[4.5]decan-10-yl]propanal has a molecular weight of 312.32 g/mol, XLogP of 1.51, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5R,8R,10R)-8-[(2S)-2-methyl-5-oxooxolan-2-yl]-2-oxo-1,3,9-trioxaspiro[4.5]decan-10-yl]propanal is sourced from PubChem (CID 53360796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).