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

C21H36O6Si — CID 10835512

IUPAC(2S)-2-[(R)-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-triethylsilyloxymethyl]-3-methoxy-4-methyl-2H-furan-5-one
SMILESCC[Si](CC)(CC)O[C@@H]([C@@H]1OC(=O)C(C)=C1OC)[C@H]1COC2(CCCCC2)O1
InChIInChI=1S/C21H36O6Si/c1-6-28(7-2,8-3)27-18(19-17(23-5)15(4)20(22)25-19)16-14-24-21(26-16)12-10-9-11-13-21/h16,18-19H,6-14H2,1-5H3/t16-,18-,19-/m1/s1
InChIKeyOBMLPLHPPMFKOS-BHIYHBOVSA-N
MW412.60 g/mol
LogP4.30
Rot. Bonds8

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

(2S)-2-[(R)-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-triethylsilyloxymethyl]-3-methoxy-4-methyl-2H-furan-5-one (PubChem CID 10835512) has the molecular formula C21H36O6Si and a molecular weight of 412.60 g/mol. Its IUPAC name is (2S)-2-[(R)-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-triethylsilyloxymethyl]-3-methoxy-4-methyl-2H-furan-5-one.

Molecular Properties

Compound Name(2S)-2-[(R)-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-triethylsilyloxymethyl]-3-methoxy-4-methyl-2H-furan-5-one
PubChem CID10835512
Molecular FormulaC21H36O6Si
Molecular Weight412.60 g/mol
Exact Mass412.23
IUPAC Name(2S)-2-[(R)-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-triethylsilyloxymethyl]-3-methoxy-4-methyl-2H-furan-5-one
SMILESCC[Si](CC)(CC)O[C@@H]([C@@H]1OC(=O)C(C)=C1OC)[C@H]1COC2(CCCCC2)O1
InChIInChI=1S/C21H36O6Si/c1-6-28(7-2,8-3)27-18(19-17(23-5)15(4)20(22)25-19)16-14-24-21(26-16)12-10-9-11-13-21/h16,18-19H,6-14H2,1-5H3/t16-,18-,19-/m1/s1
InChIKeyOBMLPLHPPMFKOS-BHIYHBOVSA-N
XLogP4.30
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.60
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(R)-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-triethylsilyloxymethyl]-3-methoxy-4-methyl-2H-furan-5-one?
The IUPAC name of (2S)-2-[(R)-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-triethylsilyloxymethyl]-3-methoxy-4-methyl-2H-furan-5-one (CID 10835512) is (2S)-2-[(R)-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-triethylsilyloxymethyl]-3-methoxy-4-methyl-2H-furan-5-one.
What is the SMILES notation for (2S)-2-[(R)-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-triethylsilyloxymethyl]-3-methoxy-4-methyl-2H-furan-5-one?
The canonical SMILES for (2S)-2-[(R)-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-triethylsilyloxymethyl]-3-methoxy-4-methyl-2H-furan-5-one is CC[Si](CC)(CC)O[C@@H]([C@@H]1OC(=O)C(C)=C1OC)[C@H]1COC2(CCCCC2)O1.
What is the InChIKey of (2S)-2-[(R)-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-triethylsilyloxymethyl]-3-methoxy-4-methyl-2H-furan-5-one?
The InChIKey is OBMLPLHPPMFKOS-BHIYHBOVSA-N. The full InChI is InChI=1S/C21H36O6Si/c1-6-28(7-2,8-3)27-18(19-17(23-5)15(4)20(22)25-19)16-14-24-21(26-16)12-10-9-11-13-21/h16,18-19H,6-14H2,1-5H3/t16-,18-,19-/m1/s1.
What are the key properties of (2S)-2-[(R)-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-triethylsilyloxymethyl]-3-methoxy-4-methyl-2H-furan-5-one?
(2S)-2-[(R)-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-triethylsilyloxymethyl]-3-methoxy-4-methyl-2H-furan-5-one has a molecular weight of 412.60 g/mol, XLogP of 4.30, 8 rotatable bonds, 0 hydrogen bond donors, and 6 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-methoxy-4-methyl-2H-furan-5-one is sourced from PubChem (CID 10835512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).