[(5S,7R,8R)-8-(methoxymethoxy)-2,2-dimethyl-6-oxo-1,3,10-trioxaspiro[4.5]decan-7-yl] acetate

C13H20O8 — CID 42643567

IUPAC[(5S,7R,8R)-8-(methoxymethoxy)-2,2-dimethyl-6-oxo-1,3,10-trioxaspiro[4.5]decan-7-yl] acetate
SMILESCOCO[C@@H]1CO[C@]2(COC(C)(C)O2)C(=O)[C@@H]1OC(C)=O
InChIInChI=1S/C13H20O8/c1-8(14)20-10-9(17-7-16-4)5-18-13(11(10)15)6-19-12(2,3)21-13/h9-10H,5-7H2,1-4H3/t9-,10-,13+/m1/s1
InChIKeyHGYVECOYBCTHFA-BREBYQMCSA-N
MW304.30 g/mol
LogP-0.01
Rot. Bonds4

About [(5S,7R,8R)-8-(methoxymethoxy)-2,2-dimethyl-6-oxo-1,3,10-trioxaspiro[4.5]decan-7-yl] acetate

[(5S,7R,8R)-8-(methoxymethoxy)-2,2-dimethyl-6-oxo-1,3,10-trioxaspiro[4.5]decan-7-yl] acetate (PubChem CID 42643567) has the molecular formula C13H20O8 and a molecular weight of 304.30 g/mol. Its IUPAC name is [(5S,7R,8R)-8-(methoxymethoxy)-2,2-dimethyl-6-oxo-1,3,10-trioxaspiro[4.5]decan-7-yl] acetate.

Molecular Properties

Compound Name[(5S,7R,8R)-8-(methoxymethoxy)-2,2-dimethyl-6-oxo-1,3,10-trioxaspiro[4.5]decan-7-yl] acetate
PubChem CID42643567
Molecular FormulaC13H20O8
Molecular Weight304.30 g/mol
Exact Mass304.12
IUPAC Name[(5S,7R,8R)-8-(methoxymethoxy)-2,2-dimethyl-6-oxo-1,3,10-trioxaspiro[4.5]decan-7-yl] acetate
SMILESCOCO[C@@H]1CO[C@]2(COC(C)(C)O2)C(=O)[C@@H]1OC(C)=O
InChIInChI=1S/C13H20O8/c1-8(14)20-10-9(17-7-16-4)5-18-13(11(10)15)6-19-12(2,3)21-13/h9-10H,5-7H2,1-4H3/t9-,10-,13+/m1/s1
InChIKeyHGYVECOYBCTHFA-BREBYQMCSA-N
XLogP-0.01
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.30
LogP ≤ 5-0.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl 2,2,4-trimethyl-1,3-dioxolane-4-carboxylate
CID 14595896
(1R,3R,4S,6S)-3-(methoxymethoxy)-4,6,8,8-tetramethyl-7,9-dioxatricyclo[4.4.0.01,4]decan-10-one
CID 10778450
(3aR,4R,7R,7aR)-4-(hydroxymethyl)-7-(methoxymethoxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-one
CID 11054391
[(3R,3aR,6S,6aR)-3-(methoxymethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2-methylprop-2-enoate
CID 89381495
[(4R)-2,2,4-trimethyl-1,3-dioxolan-4-yl]methyl acetate
CID 11106100
(3R,4S)-3,4-bis(methoxymethoxy)oxolan-2-ol
CID 134850656
[(1R,4S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-bis(methoxymethoxy)cyclopent-2-en-1-yl] acetate
CID 10318253
(1S,3S,4R,5R,6R)-3-(methoxymethoxy)-5,6,8,8-tetramethyl-7,9-dioxatricyclo[4.4.0.01,4]decan-10-one
CID 101093481
[(1S,2S,3S)-3-amino-2-(methoxymethoxy)cyclohexyl] acetate
CID 121347756
(3aS,4S,6aR)-4-(methoxymethoxy)-6a-methyl-1,3,3a,4,5,6-hexahydropentalen-2-one
CID 102217240
[(5S,6S,7R,8R)-6-acetyloxy-2,2-dimethyl-7-(4-methylphenyl)sulfonyloxy-1,3,10-trioxaspiro[4.5]decan-8-yl] acetate
CID 11167026
[(2S,3S,5S,8R,9S,10S,13S,14S)-17-(cyanomethylidene)-3-(methoxymethoxy)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-2-yl] acetate
CID 154131742

Frequently Asked Questions

What is the IUPAC name of [(5S,7R,8R)-8-(methoxymethoxy)-2,2-dimethyl-6-oxo-1,3,10-trioxaspiro[4.5]decan-7-yl] acetate?
The IUPAC name of [(5S,7R,8R)-8-(methoxymethoxy)-2,2-dimethyl-6-oxo-1,3,10-trioxaspiro[4.5]decan-7-yl] acetate (CID 42643567) is [(5S,7R,8R)-8-(methoxymethoxy)-2,2-dimethyl-6-oxo-1,3,10-trioxaspiro[4.5]decan-7-yl] acetate.
What is the SMILES notation for [(5S,7R,8R)-8-(methoxymethoxy)-2,2-dimethyl-6-oxo-1,3,10-trioxaspiro[4.5]decan-7-yl] acetate?
The canonical SMILES for [(5S,7R,8R)-8-(methoxymethoxy)-2,2-dimethyl-6-oxo-1,3,10-trioxaspiro[4.5]decan-7-yl] acetate is COCO[C@@H]1CO[C@]2(COC(C)(C)O2)C(=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(5S,7R,8R)-8-(methoxymethoxy)-2,2-dimethyl-6-oxo-1,3,10-trioxaspiro[4.5]decan-7-yl] acetate?
The InChIKey is HGYVECOYBCTHFA-BREBYQMCSA-N. The full InChI is InChI=1S/C13H20O8/c1-8(14)20-10-9(17-7-16-4)5-18-13(11(10)15)6-19-12(2,3)21-13/h9-10H,5-7H2,1-4H3/t9-,10-,13+/m1/s1.
What are the key properties of [(5S,7R,8R)-8-(methoxymethoxy)-2,2-dimethyl-6-oxo-1,3,10-trioxaspiro[4.5]decan-7-yl] acetate?
[(5S,7R,8R)-8-(methoxymethoxy)-2,2-dimethyl-6-oxo-1,3,10-trioxaspiro[4.5]decan-7-yl] acetate has a molecular weight of 304.30 g/mol, XLogP of -0.01, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,7R,8R)-8-(methoxymethoxy)-2,2-dimethyl-6-oxo-1,3,10-trioxaspiro[4.5]decan-7-yl] acetate is sourced from PubChem (CID 42643567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).