(3aS,6S,6aS)-6-[(4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one

C29H38O7Si — CID 18647942

IUPAC(3aS,6S,6aS)-6-[(4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
SMILESCC1(C)O[C@@H]([C@@H]2OC(=O)[C@H]3OC(C)(C)O[C@@H]23)[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O1
InChIInChI=1S/C29H38O7Si/c1-27(2,3)37(19-14-10-8-11-15-19,20-16-12-9-13-17-20)31-18-21-22(34-28(4,5)33-21)23-24-25(26(30)32-23)36-29(6,7)35-24/h8-17,21-25H,18H2,1-7H3/t21-,22+,23-,24-,25-/m0/s1
InChIKeyYPNAYMCHMMUOFD-YCXOGWGTSA-N
MW526.70 g/mol
LogP3.53
Rot. Bonds6

About (3aS,6S,6aS)-6-[(4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one

(3aS,6S,6aS)-6-[(4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one (PubChem CID 18647942) has the molecular formula C29H38O7Si and a molecular weight of 526.70 g/mol. Its IUPAC name is (3aS,6S,6aS)-6-[(4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one.

Molecular Properties

Compound Name(3aS,6S,6aS)-6-[(4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
PubChem CID18647942
Molecular FormulaC29H38O7Si
Molecular Weight526.70 g/mol
Exact Mass526.24
IUPAC Name(3aS,6S,6aS)-6-[(4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
SMILESCC1(C)O[C@@H]([C@@H]2OC(=O)[C@H]3OC(C)(C)O[C@@H]23)[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O1
InChIInChI=1S/C29H38O7Si/c1-27(2,3)37(19-14-10-8-11-15-19,20-16-12-9-13-17-20)31-18-21-22(34-28(4,5)33-21)23-24-25(26(30)32-23)36-29(6,7)35-24/h8-17,21-25H,18H2,1-7H3/t21-,22+,23-,24-,25-/m0/s1
InChIKeyYPNAYMCHMMUOFD-YCXOGWGTSA-N
XLogP3.53
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.70
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3aS,6S,6aS)-6-[(4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,6S,6aS)-6-[(4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one?
The IUPAC name of (3aS,6S,6aS)-6-[(4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one (CID 18647942) is (3aS,6S,6aS)-6-[(4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one.
What is the SMILES notation for (3aS,6S,6aS)-6-[(4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one?
The canonical SMILES for (3aS,6S,6aS)-6-[(4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one is CC1(C)O[C@@H]([C@@H]2OC(=O)[C@H]3OC(C)(C)O[C@@H]23)[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O1.
What is the InChIKey of (3aS,6S,6aS)-6-[(4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one?
The InChIKey is YPNAYMCHMMUOFD-YCXOGWGTSA-N. The full InChI is InChI=1S/C29H38O7Si/c1-27(2,3)37(19-14-10-8-11-15-19,20-16-12-9-13-17-20)31-18-21-22(34-28(4,5)33-21)23-24-25(26(30)32-23)36-29(6,7)35-24/h8-17,21-25H,18H2,1-7H3/t21-,22+,23-,24-,25-/m0/s1.
What are the key properties of (3aS,6S,6aS)-6-[(4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one?
(3aS,6S,6aS)-6-[(4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one has a molecular weight of 526.70 g/mol, XLogP of 3.53, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6S,6aS)-6-[(4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one is sourced from PubChem (CID 18647942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).