(2S,3R)-3-[(2S,3S)-3-[(S)-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-triethylsilyloxymethyl]-1,4-dioxaspiro[4.5]decan-2-yl]oxirane-2-carbaldehyde

C26H44O7Si — CID 164674990

IUPAC(2S,3R)-3-[(2S,3S)-3-[(S)-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-triethylsilyloxymethyl]-1,4-dioxaspiro[4.5]decan-2-yl]oxirane-2-carbaldehyde
SMILESCC[Si](CC)(CC)O[C@H]([C@H]1OC2(CCCCC2)O[C@H]1[C@H]1O[C@@H]1C=O)[C@H]1COC2(CCCCC2)O1
InChIInChI=1S/C26H44O7Si/c1-4-34(5-2,6-3)33-22(20-18-28-25(30-20)13-9-7-10-14-25)24-23(21-19(17-27)29-21)31-26(32-24)15-11-8-12-16-26/h17,19-24H,4-16,18H2,1-3H3/t19-,20-,21+,22+,23+,24-/m1/s1
InChIKeyKNABMHKRETYUFT-PEOLYXCJSA-N
MW496.72 g/mol
LogP4.86
Rot. Bonds9

About (2S,3R)-3-[(2S,3S)-3-[(S)-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-triethylsilyloxymethyl]-1,4-dioxaspiro[4.5]decan-2-yl]oxirane-2-carbaldehyde

(2S,3R)-3-[(2S,3S)-3-[(S)-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-triethylsilyloxymethyl]-1,4-dioxaspiro[4.5]decan-2-yl]oxirane-2-carbaldehyde (PubChem CID 164674990) has the molecular formula C26H44O7Si and a molecular weight of 496.72 g/mol. Its IUPAC name is (2S,3R)-3-[(2S,3S)-3-[(S)-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-triethylsilyloxymethyl]-1,4-dioxaspiro[4.5]decan-2-yl]oxirane-2-carbaldehyde.

Molecular Properties

Compound Name(2S,3R)-3-[(2S,3S)-3-[(S)-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-triethylsilyloxymethyl]-1,4-dioxaspiro[4.5]decan-2-yl]oxirane-2-carbaldehyde
PubChem CID164674990
Molecular FormulaC26H44O7Si
Molecular Weight496.72 g/mol
Exact Mass496.29
IUPAC Name(2S,3R)-3-[(2S,3S)-3-[(S)-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-triethylsilyloxymethyl]-1,4-dioxaspiro[4.5]decan-2-yl]oxirane-2-carbaldehyde
SMILESCC[Si](CC)(CC)O[C@H]([C@H]1OC2(CCCCC2)O[C@H]1[C@H]1O[C@@H]1C=O)[C@H]1COC2(CCCCC2)O1
InChIInChI=1S/C26H44O7Si/c1-4-34(5-2,6-3)33-22(20-18-28-25(30-20)13-9-7-10-14-25)24-23(21-19(17-27)29-21)31-26(32-24)15-11-8-12-16-26/h17,19-24H,4-16,18H2,1-3H3/t19-,20-,21+,22+,23+,24-/m1/s1
InChIKeyKNABMHKRETYUFT-PEOLYXCJSA-N
XLogP4.86
TPSA75.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.72
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(6S)-6-[3-[(1R,2S)-3-oxo-1-sulfanyloxy-2-triethylsilyloxypropyl]-1,4-dioxaspiro[4.5]decan-2-yl]oxan-2-yl]acetate
CID 173805815
(2S,3R)-3-[(2S,3S)-3-[[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-triethylsilyloxymethyl]-1,4-dioxaspiro[4.5]decan-2-yl]oxirane-2-carbaldehyde
CID 173835884
(3aR,4R,7aR)-4-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]methyl]-2,2-diethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-one
CID 10600525
(2R)-2-[(4S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-triethylsilyloxyacetaldehyde
CID 10761973
(2S)-2-[(4S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-triethylsilyloxyacetaldehyde
CID 10809431
(4S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 10926862
(2S,3R)-3-[2-[(4S,5S)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]oxirane-2-carbaldehyde
CID 10981227
(4R,5R)-5-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(2R)-5-oxooxolan-2-yl]methyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 11024765
(3S,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]butanal
CID 11060501
(4R,5R)-5-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 11394722
(4R,5S)-5-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 21671836
(2S)-2-[(3aR,4R,6R,7aR)-4-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]-2-(methoxymethoxy)acetaldehyde
CID 46934748

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[(2S,3S)-3-[(S)-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-triethylsilyloxymethyl]-1,4-dioxaspiro[4.5]decan-2-yl]oxirane-2-carbaldehyde?
The IUPAC name of (2S,3R)-3-[(2S,3S)-3-[(S)-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-triethylsilyloxymethyl]-1,4-dioxaspiro[4.5]decan-2-yl]oxirane-2-carbaldehyde (CID 164674990) is (2S,3R)-3-[(2S,3S)-3-[(S)-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-triethylsilyloxymethyl]-1,4-dioxaspiro[4.5]decan-2-yl]oxirane-2-carbaldehyde.
What is the SMILES notation for (2S,3R)-3-[(2S,3S)-3-[(S)-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-triethylsilyloxymethyl]-1,4-dioxaspiro[4.5]decan-2-yl]oxirane-2-carbaldehyde?
The canonical SMILES for (2S,3R)-3-[(2S,3S)-3-[(S)-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-triethylsilyloxymethyl]-1,4-dioxaspiro[4.5]decan-2-yl]oxirane-2-carbaldehyde is CC[Si](CC)(CC)O[C@H]([C@H]1OC2(CCCCC2)O[C@H]1[C@H]1O[C@@H]1C=O)[C@H]1COC2(CCCCC2)O1.
What is the InChIKey of (2S,3R)-3-[(2S,3S)-3-[(S)-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-triethylsilyloxymethyl]-1,4-dioxaspiro[4.5]decan-2-yl]oxirane-2-carbaldehyde?
The InChIKey is KNABMHKRETYUFT-PEOLYXCJSA-N. The full InChI is InChI=1S/C26H44O7Si/c1-4-34(5-2,6-3)33-22(20-18-28-25(30-20)13-9-7-10-14-25)24-23(21-19(17-27)29-21)31-26(32-24)15-11-8-12-16-26/h17,19-24H,4-16,18H2,1-3H3/t19-,20-,21+,22+,23+,24-/m1/s1.
What are the key properties of (2S,3R)-3-[(2S,3S)-3-[(S)-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-triethylsilyloxymethyl]-1,4-dioxaspiro[4.5]decan-2-yl]oxirane-2-carbaldehyde?
(2S,3R)-3-[(2S,3S)-3-[(S)-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-triethylsilyloxymethyl]-1,4-dioxaspiro[4.5]decan-2-yl]oxirane-2-carbaldehyde has a molecular weight of 496.72 g/mol, XLogP of 4.86, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[(2S,3S)-3-[(S)-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-triethylsilyloxymethyl]-1,4-dioxaspiro[4.5]decan-2-yl]oxirane-2-carbaldehyde is sourced from PubChem (CID 164674990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).