(3aR,6R,6aS)-3a-[(3aS,4R,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4-trimethylsilyloxy-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydrofuro[3,4-d][1,3]dioxol-4-one

C27H44O12Si — CID 11734627

IUPAC(3aR,6R,6aS)-3a-[(3aS,4R,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4-trimethylsilyloxy-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydrofuro[3,4-d][1,3]dioxol-4-one
SMILESCC1(C)OC[C@H]([C@H]2OC(=O)[C@@]3([C@@]4(O[Si](C)(C)C)O[C@H]([C@H]5COC(C)(C)O5)[C@@H]5OC(C)(C)O[C@@H]54)OC(C)(C)O[C@@H]23)O1
InChIInChI=1S/C27H44O12Si/c1-22(2)29-12-14(32-22)16-18-20(37-24(5,6)34-18)27(35-16,39-40(9,10)11)26-19(36-25(7,8)38-26)17(31-21(26)28)15-13-30-23(3,4)33-15/h14-20H,12-13H2,1-11H3/t14-,15-,16-,17-,18+,19+,20+,26+,27-/m1/s1
InChIKeyNPPGLANTZNAFHA-VEGQNJMGSA-N
MW588.72 g/mol
LogP2.57
Rot. Bonds5

About (3aR,6R,6aS)-3a-[(3aS,4R,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4-trimethylsilyloxy-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydrofuro[3,4-d][1,3]dioxol-4-one

(3aR,6R,6aS)-3a-[(3aS,4R,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4-trimethylsilyloxy-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydrofuro[3,4-d][1,3]dioxol-4-one (PubChem CID 11734627) has the molecular formula C27H44O12Si and a molecular weight of 588.72 g/mol. Its IUPAC name is (3aR,6R,6aS)-3a-[(3aS,4R,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4-trimethylsilyloxy-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydrofuro[3,4-d][1,3]dioxol-4-one.

Molecular Properties

Compound Name(3aR,6R,6aS)-3a-[(3aS,4R,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4-trimethylsilyloxy-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydrofuro[3,4-d][1,3]dioxol-4-one
PubChem CID11734627
Molecular FormulaC27H44O12Si
Molecular Weight588.72 g/mol
Exact Mass588.26
IUPAC Name(3aR,6R,6aS)-3a-[(3aS,4R,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4-trimethylsilyloxy-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydrofuro[3,4-d][1,3]dioxol-4-one
SMILESCC1(C)OC[C@H]([C@H]2OC(=O)[C@@]3([C@@]4(O[Si](C)(C)C)O[C@H]([C@H]5COC(C)(C)O5)[C@@H]5OC(C)(C)O[C@@H]54)OC(C)(C)O[C@@H]23)O1
InChIInChI=1S/C27H44O12Si/c1-22(2)29-12-14(32-22)16-18-20(37-24(5,6)34-18)27(35-16,39-40(9,10)11)26-19(36-25(7,8)38-26)17(31-21(26)28)15-13-30-23(3,4)33-15/h14-20H,12-13H2,1-11H3/t14-,15-,16-,17-,18+,19+,20+,26+,27-/m1/s1
InChIKeyNPPGLANTZNAFHA-VEGQNJMGSA-N
XLogP2.57
TPSA118.60 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.72
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (3aR,6R,6aS)-3a-[(3aS,4R,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4-trimethylsilyloxy-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydrofuro[3,4-d][1,3]dioxol-4-one with MolForge

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Related Compounds

(3aS,6aR)-3a-[(3aR,4S,6aR)-2,2-dimethyl-4-trimethylsilyloxy-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]-2,2-dimethyl-6,6a-dihydrofuro[3,4-d][1,3]dioxol-4-one
CID 168351654
ethyl (1S,2R,6R,8S,9S,10R)-9-acetyloxy-10-(2-ethoxy-2-oxoethyl)-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10-carboxylate
CID 10916427
methyl 2-[(3aS,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4-trimethylsilyloxy-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]-2-ethylbutanoate
CID 10994192
(5S)-5-[(2R,5S)-5-[(2R,3R,4R,5R)-5-[(2S,3S,4R)-3-methoxy-2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)pentanoyl]-3-methyl-4-triethylsilyloxyoxolan-2-yl]-5-methyloxolan-2-yl]-5-methyloxolan-2-one
CID 11017530
(3aR,6R,6aS)-3a-[(3aS,4R,6R,6aS)-6-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-4-trimethylsilyloxyspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-yl]-6-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]spiro[6,6a-dihydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-one
CID 11072686
ethyl (1S,2R,6R,8R,10S)-10-(2-ethoxy-2-oxoethyl)-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10-carboxylate
CID 11348491
(3aS,6aR)-3a-[(3aR,4S,6aR)-2,2-dimethyl-4-trimethylsilyloxy-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]-2,2-dimethyl-6,6a-dihydrofuro[3,4-d][1,3]dioxol-4-one
CID 168351655

Frequently Asked Questions

What is the IUPAC name of (3aR,6R,6aS)-3a-[(3aS,4R,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4-trimethylsilyloxy-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydrofuro[3,4-d][1,3]dioxol-4-one?
The IUPAC name of (3aR,6R,6aS)-3a-[(3aS,4R,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4-trimethylsilyloxy-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydrofuro[3,4-d][1,3]dioxol-4-one (CID 11734627) is (3aR,6R,6aS)-3a-[(3aS,4R,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4-trimethylsilyloxy-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydrofuro[3,4-d][1,3]dioxol-4-one.
What is the SMILES notation for (3aR,6R,6aS)-3a-[(3aS,4R,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4-trimethylsilyloxy-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydrofuro[3,4-d][1,3]dioxol-4-one?
The canonical SMILES for (3aR,6R,6aS)-3a-[(3aS,4R,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4-trimethylsilyloxy-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydrofuro[3,4-d][1,3]dioxol-4-one is CC1(C)OC[C@H]([C@H]2OC(=O)[C@@]3([C@@]4(O[Si](C)(C)C)O[C@H]([C@H]5COC(C)(C)O5)[C@@H]5OC(C)(C)O[C@@H]54)OC(C)(C)O[C@@H]23)O1.
What is the InChIKey of (3aR,6R,6aS)-3a-[(3aS,4R,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4-trimethylsilyloxy-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydrofuro[3,4-d][1,3]dioxol-4-one?
The InChIKey is NPPGLANTZNAFHA-VEGQNJMGSA-N. The full InChI is InChI=1S/C27H44O12Si/c1-22(2)29-12-14(32-22)16-18-20(37-24(5,6)34-18)27(35-16,39-40(9,10)11)26-19(36-25(7,8)38-26)17(31-21(26)28)15-13-30-23(3,4)33-15/h14-20H,12-13H2,1-11H3/t14-,15-,16-,17-,18+,19+,20+,26+,27-/m1/s1.
What are the key properties of (3aR,6R,6aS)-3a-[(3aS,4R,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4-trimethylsilyloxy-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydrofuro[3,4-d][1,3]dioxol-4-one?
(3aR,6R,6aS)-3a-[(3aS,4R,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4-trimethylsilyloxy-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydrofuro[3,4-d][1,3]dioxol-4-one has a molecular weight of 588.72 g/mol, XLogP of 2.57, 5 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6R,6aS)-3a-[(3aS,4R,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4-trimethylsilyloxy-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydrofuro[3,4-d][1,3]dioxol-4-one is sourced from PubChem (CID 11734627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).