(2S)-2-[(R)-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-triethylsilyloxymethyl]-3-(methoxymethoxy)-2H-furan-5-one

C21H36O7Si — CID 11004479

IUPAC(2S)-2-[(R)-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-triethylsilyloxymethyl]-3-(methoxymethoxy)-2H-furan-5-one
SMILESCC[Si](CC)(CC)O[C@@H]([C@@H]1OC(=O)C=C1OCOC)[C@H]1COC2(CCCCC2)O1
InChIInChI=1S/C21H36O7Si/c1-5-29(6-2,7-3)28-20(19-16(24-15-23-4)13-18(22)26-19)17-14-25-21(27-17)11-9-8-10-12-21/h13,17,19-20H,5-12,14-15H2,1-4H3/t17-,19-,20-/m1/s1
InChIKeyDBXLXAXCPJOVFJ-MISYRCLQSA-N
MW428.60 g/mol
LogP3.88
Rot. Bonds10

About (2S)-2-[(R)-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-triethylsilyloxymethyl]-3-(methoxymethoxy)-2H-furan-5-one

(2S)-2-[(R)-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-triethylsilyloxymethyl]-3-(methoxymethoxy)-2H-furan-5-one (PubChem CID 11004479) has the molecular formula C21H36O7Si and a molecular weight of 428.60 g/mol. Its IUPAC name is (2S)-2-[(R)-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-triethylsilyloxymethyl]-3-(methoxymethoxy)-2H-furan-5-one.

Molecular Properties

Compound Name(2S)-2-[(R)-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-triethylsilyloxymethyl]-3-(methoxymethoxy)-2H-furan-5-one
PubChem CID11004479
Molecular FormulaC21H36O7Si
Molecular Weight428.60 g/mol
Exact Mass428.22
IUPAC Name(2S)-2-[(R)-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-triethylsilyloxymethyl]-3-(methoxymethoxy)-2H-furan-5-one
SMILESCC[Si](CC)(CC)O[C@@H]([C@@H]1OC(=O)C=C1OCOC)[C@H]1COC2(CCCCC2)O1
InChIInChI=1S/C21H36O7Si/c1-5-29(6-2,7-3)28-20(19-16(24-15-23-4)13-18(22)26-19)17-14-25-21(27-17)11-9-8-10-12-21/h13,17,19-20H,5-12,14-15H2,1-4H3/t17-,19-,20-/m1/s1
InChIKeyDBXLXAXCPJOVFJ-MISYRCLQSA-N
XLogP3.88
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.60
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-4-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-prop-2-enoxycarbonyloxy-3,6-dihydro-2H-pyran-2-yl]-3-methylbut-2-enoate
CID 102146556
ethyl (E)-3-[(2S,3S)-3-[(S)-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-triethylsilyloxymethyl]-1,4-dioxaspiro[4.5]decan-2-yl]prop-2-enoate
CID 178184630
1,3-Dioxolane-4-prop-2-enoic acid, 2,2-dimethyl-5-[2-(2-trimethylsilylethoxymethoxy)propyl]-, methyl ester
CID 5366515
[(1R,4S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-bis(methoxymethoxy)cyclopent-2-en-1-yl] acetate
CID 10318253
[(1S,4S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-bis(methoxymethoxy)cyclopent-2-en-1-yl] acetate
CID 10362991
3-[(4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2H-furan-5-one
CID 10496540
3-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2H-furan-5-one
CID 10592403
methyl (Z)-3-[(4S,5S)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yloxy)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 10599429
(2R)-2-[(R)-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-triethylsilyloxymethyl]-3-methoxy-4-methyl-2H-furan-5-one
CID 10787852
ethyl (E)-3-[(4S,5S)-5-[(2S,3R,4S,5R)-4-(methoxymethoxy)-5-(methoxymethoxymethyl)-3-triethylsilyloxyoxolan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 10792420
ethyl (E,4S,5S)-4,5-bis(methoxymethoxy)-5-[(2S,3R,4S,5R)-4-(methoxymethoxy)-5-(methoxymethyl)-3-triethylsilyloxyoxolan-2-yl]pent-2-enoate
CID 10816533
(2S)-2-[(R)-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-triethylsilyloxymethyl]-3-methoxy-4-methyl-2H-furan-5-one
CID 10835512

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(R)-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-triethylsilyloxymethyl]-3-(methoxymethoxy)-2H-furan-5-one?
The IUPAC name of (2S)-2-[(R)-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-triethylsilyloxymethyl]-3-(methoxymethoxy)-2H-furan-5-one (CID 11004479) is (2S)-2-[(R)-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-triethylsilyloxymethyl]-3-(methoxymethoxy)-2H-furan-5-one.
What is the SMILES notation for (2S)-2-[(R)-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-triethylsilyloxymethyl]-3-(methoxymethoxy)-2H-furan-5-one?
The canonical SMILES for (2S)-2-[(R)-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-triethylsilyloxymethyl]-3-(methoxymethoxy)-2H-furan-5-one is CC[Si](CC)(CC)O[C@@H]([C@@H]1OC(=O)C=C1OCOC)[C@H]1COC2(CCCCC2)O1.
What is the InChIKey of (2S)-2-[(R)-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-triethylsilyloxymethyl]-3-(methoxymethoxy)-2H-furan-5-one?
The InChIKey is DBXLXAXCPJOVFJ-MISYRCLQSA-N. The full InChI is InChI=1S/C21H36O7Si/c1-5-29(6-2,7-3)28-20(19-16(24-15-23-4)13-18(22)26-19)17-14-25-21(27-17)11-9-8-10-12-21/h13,17,19-20H,5-12,14-15H2,1-4H3/t17-,19-,20-/m1/s1.
What are the key properties of (2S)-2-[(R)-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-triethylsilyloxymethyl]-3-(methoxymethoxy)-2H-furan-5-one?
(2S)-2-[(R)-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-triethylsilyloxymethyl]-3-(methoxymethoxy)-2H-furan-5-one has a molecular weight of 428.60 g/mol, XLogP of 3.88, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(R)-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-triethylsilyloxymethyl]-3-(methoxymethoxy)-2H-furan-5-one is sourced from PubChem (CID 11004479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).