(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

C22H40O7Si — CID 11178273

IUPAC(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
SMILESCC[C@]1(C2COC(C)(C)O2)O[C@]2(CO[Si](C)(C)C(C)(C)C)CC(=O)O[C@]2(CC)[C@@H]1O
InChIInChI=1S/C22H40O7Si/c1-10-21(15-13-25-19(6,7)27-15)17(24)22(11-2)20(29-21,12-16(23)28-22)14-26-30(8,9)18(3,4)5/h15,17,24H,10-14H2,1-9H3/t15?,17-,20+,21-,22-/m1/s1
InChIKeyBVTGSTVYYOARRB-JGALYYOPSA-N
MW444.64 g/mol
LogP3.53
Rot. Bonds6

About (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

(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 (PubChem CID 11178273) has the molecular formula C22H40O7Si and a molecular weight of 444.64 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11178273
Molecular FormulaC22H40O7Si
Molecular Weight444.64 g/mol
Exact Mass444.25
IUPAC Name(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
SMILESCC[C@]1(C2COC(C)(C)O2)O[C@]2(CO[Si](C)(C)C(C)(C)C)CC(=O)O[C@]2(CC)[C@@H]1O
InChIInChI=1S/C22H40O7Si/c1-10-21(15-13-25-19(6,7)27-15)17(24)22(11-2)20(29-21,12-16(23)28-22)14-26-30(8,9)18(3,4)5/h15,17,24H,10-14H2,1-9H3/t15?,17-,20+,21-,22-/m1/s1
InChIKeyBVTGSTVYYOARRB-JGALYYOPSA-N
XLogP3.53
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.64
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

Syringolide 2
CID 10957551
Syringolide 1
CID 11747697
4,7-Dihydroxy-7-pentyl-2,6,10-trioxatricyclo[6.3.0.01,5]undecan-9-one
CID 73083948
(1R,4R,5S,7R,8S)-4,7-dihydroxy-7-propyl-2,6,10-trioxatricyclo[6.3.0.01,5]undecan-9-one
CID 44471018
methyl (2R,3S)-2-[(3aR,4R,5S,6S,6aR)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]-3-cyclohexyl-3-hydroxypropanoate
CID 11733426
(5S)-5-[(2R,5S)-5-[(2R,3R,4R,5S)-5-[(1R,2R,3S,4R)-1-hydroxy-3-methoxy-2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)pentyl]-3-methyl-4-triethylsilyloxyoxolan-2-yl]-5-methyloxolan-2-yl]-5-methyloxolan-2-one
CID 134901494
tert-butyl (2R,5S,7S,8S)-5-[tert-butyl(dimethyl)silyl]oxy-2,7-dihydroxy-2,6-dimethyl-10-oxabicyclo[5.2.1]decane-8-carboxylate
CID 135013981
tert-butyl (1S,2R,5S,7S,8R)-5-[tert-butyl(dimethyl)silyl]oxy-2,7-dihydroxy-2,6-dimethyl-10-oxabicyclo[5.2.1]decane-8-carboxylate
CID 135014219
dimethyl (3aR,4R,6R,6aR)-4-dodecyl-6-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydrofuro[3,4-d][1,3]dioxole-3a,4-dicarboxylate
CID 135020852
dimethyl (2R,3R)-2-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxybutyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxybutanedioate
CID 58409702
dimethyl (2S,3S)-2-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxybutyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxybutanedioate
CID 58409718
dimethyl (2S,3S)-2-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyoctyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxybutanedioate
CID 67083214

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@]1(C2COC(C)(C)O2)O[C@]2(CO[Si](C)(C)C(C)(C)C)CC(=O)O[C@]2(CC)[C@@H]1O.
What is the InChIKey of (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?
The InChIKey is BVTGSTVYYOARRB-JGALYYOPSA-N. The full InChI is InChI=1S/C22H40O7Si/c1-10-21(15-13-25-19(6,7)27-15)17(24)22(11-2)20(29-21,12-16(23)28-22)14-26-30(8,9)18(3,4)5/h15,17,24H,10-14H2,1-9H3/t15?,17-,20+,21-,22-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 444.64 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11178273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).