(3aS,5S,6aR)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-5,6a-diethyl-3,6-dihydrofuro[3,2-b]furan-2-one

C22H40O6Si — CID 11407727

IUPAC(3aS,5S,6aR)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-5,6a-diethyl-3,6-dihydrofuro[3,2-b]furan-2-one
SMILESCC[C@@]1(C2COC(C)(C)O2)C[C@@]2(CC)OC(=O)C[C@@]2(CO[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C22H40O6Si/c1-10-20(16-13-24-19(6,7)26-16)14-21(11-2)22(28-20,12-17(23)27-21)15-25-29(8,9)18(3,4)5/h16H,10-15H2,1-9H3/t16?,20-,21+,22-/m0/s1
InChIKeyVCKURCNTHQQSRU-PODFZXOASA-N
MW428.64 g/mol
LogP4.56
Rot. Bonds6

About (3aS,5S,6aR)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-5,6a-diethyl-3,6-dihydrofuro[3,2-b]furan-2-one

(3aS,5S,6aR)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-5,6a-diethyl-3,6-dihydrofuro[3,2-b]furan-2-one (PubChem CID 11407727) has the molecular formula C22H40O6Si and a molecular weight of 428.64 g/mol. Its IUPAC name is (3aS,5S,6aR)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-5,6a-diethyl-3,6-dihydrofuro[3,2-b]furan-2-one.

Molecular Properties

Compound Name(3aS,5S,6aR)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-5,6a-diethyl-3,6-dihydrofuro[3,2-b]furan-2-one
PubChem CID11407727
Molecular FormulaC22H40O6Si
Molecular Weight428.64 g/mol
Exact Mass428.26
IUPAC Name(3aS,5S,6aR)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-5,6a-diethyl-3,6-dihydrofuro[3,2-b]furan-2-one
SMILESCC[C@@]1(C2COC(C)(C)O2)C[C@@]2(CC)OC(=O)C[C@@]2(CO[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C22H40O6Si/c1-10-20(16-13-24-19(6,7)26-16)14-21(11-2)22(28-20,12-17(23)27-21)15-25-29(8,9)18(3,4)5/h16H,10-15H2,1-9H3/t16?,20-,21+,22-/m0/s1
InChIKeyVCKURCNTHQQSRU-PODFZXOASA-N
XLogP4.56
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.64
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3aS,5S,6aR)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-5,6a-diethyl-3,6-dihydrofuro[3,2-b]furan-2-one with MolForge

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Related Compounds

(3aS,5R,6aS)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5,6a-diethyl-3a,6-dihydro-3H-furo[3,2-b]furan-2-one
CID 11232728
(3R,3aR,6aR)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6a-[(2-methyl-1,3-dioxolan-2-yl)methyl]-2,3,3a,4-tetrahydrofuro[2,3-b]furan-5-one
CID 155934539
methyl (2S,3S)-2-[(3aS,4R,6S,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 10371206
[(1R,4R,5S,7R,8S)-7-heptyl-7-methoxy-9-oxo-2,6,10-trioxatricyclo[6.3.0.01,5]undecan-4-yl] acetate
CID 10473452
(1R,2R,3R,7R,8S,9S)-2,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5-dimethyl-4,6,10-trioxatricyclo[7.2.1.03,7]dodecan-11-one
CID 10983580
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
2-[(3aR,4S,6R,6aS)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methoxy-2,2,6-trimethyl-3a,6a-dihydrofuro[3,4-d][1,3]dioxol-4-yl]acetaldehyde
CID 11047004
(1S,2R,3R,7R,8S,9R)-2,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5-dimethyl-4,6,10-trioxatricyclo[7.2.1.03,7]dodecan-11-one
CID 11091946
(3aS,5S,6R,6aR)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-5,6a-diethyl-6-hydroxy-3,6-dihydrofuro[3,2-b]furan-2-one
CID 11178273
methyl (2R,3S)-2-[(3aS,4R,6S,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 11758146
methyl 2-[(3aR,4S,6R,6aS)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methoxy-2,2,6-trimethyl-3a,6a-dihydrofuro[3,4-d][1,3]dioxol-4-yl]acetate
CID 11825638
(1R,2R,6S)-2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-methyl-3,9-dioxabicyclo[4.2.1]nonan-4-one
CID 12112884

Frequently Asked Questions

What is the IUPAC name of (3aS,5S,6aR)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-5,6a-diethyl-3,6-dihydrofuro[3,2-b]furan-2-one?
The IUPAC name of (3aS,5S,6aR)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-5,6a-diethyl-3,6-dihydrofuro[3,2-b]furan-2-one (CID 11407727) is (3aS,5S,6aR)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-5,6a-diethyl-3,6-dihydrofuro[3,2-b]furan-2-one.
What is the SMILES notation for (3aS,5S,6aR)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-5,6a-diethyl-3,6-dihydrofuro[3,2-b]furan-2-one?
The canonical SMILES for (3aS,5S,6aR)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-5,6a-diethyl-3,6-dihydrofuro[3,2-b]furan-2-one is CC[C@@]1(C2COC(C)(C)O2)C[C@@]2(CC)OC(=O)C[C@@]2(CO[Si](C)(C)C(C)(C)C)O1.
What is the InChIKey of (3aS,5S,6aR)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-5,6a-diethyl-3,6-dihydrofuro[3,2-b]furan-2-one?
The InChIKey is VCKURCNTHQQSRU-PODFZXOASA-N. The full InChI is InChI=1S/C22H40O6Si/c1-10-20(16-13-24-19(6,7)26-16)14-21(11-2)22(28-20,12-17(23)27-21)15-25-29(8,9)18(3,4)5/h16H,10-15H2,1-9H3/t16?,20-,21+,22-/m0/s1.
What are the key properties of (3aS,5S,6aR)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-5,6a-diethyl-3,6-dihydrofuro[3,2-b]furan-2-one?
(3aS,5S,6aR)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-5,6a-diethyl-3,6-dihydrofuro[3,2-b]furan-2-one has a molecular weight of 428.64 g/mol, XLogP of 4.56, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5S,6aR)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-5,6a-diethyl-3,6-dihydrofuro[3,2-b]furan-2-one is sourced from PubChem (CID 11407727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).