(3S,3aS,6R,6aS)-2-[3-[methyl-di(propan-2-yloxy)silyl]propyl]-3,6-bis(trimethylsilyloxy)-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one

C22H46O7Si3 — CID 101025047

IUPAC(3S,3aS,6R,6aS)-2-[3-[methyl-di(propan-2-yloxy)silyl]propyl]-3,6-bis(trimethylsilyloxy)-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
SMILESCC(C)O[Si](C)(CCCC1O[C@H]2[C@H](OC(=O)[C@@H]2O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)OC(C)C
InChIInChI=1S/C22H46O7Si3/c1-15(2)26-32(11,27-16(3)4)14-12-13-17-18(28-30(5,6)7)19-20(24-17)21(22(23)25-19)29-31(8,9)10/h15-21H,12-14H2,1-11H3/t17?,18-,19+,20-,21+/m0/s1
InChIKeyUGFZVTPYERYSAT-KKURMSBHSA-N
MW506.86 g/mol
LogP4.82
Rot. Bonds12

About (3S,3aS,6R,6aS)-2-[3-[methyl-di(propan-2-yloxy)silyl]propyl]-3,6-bis(trimethylsilyloxy)-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one

(3S,3aS,6R,6aS)-2-[3-[methyl-di(propan-2-yloxy)silyl]propyl]-3,6-bis(trimethylsilyloxy)-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one (PubChem CID 101025047) has the molecular formula C22H46O7Si3 and a molecular weight of 506.86 g/mol. Its IUPAC name is (3S,3aS,6R,6aS)-2-[3-[methyl-di(propan-2-yloxy)silyl]propyl]-3,6-bis(trimethylsilyloxy)-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one.

Molecular Properties

Compound Name(3S,3aS,6R,6aS)-2-[3-[methyl-di(propan-2-yloxy)silyl]propyl]-3,6-bis(trimethylsilyloxy)-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
PubChem CID101025047
Molecular FormulaC22H46O7Si3
Molecular Weight506.86 g/mol
Exact Mass506.26
IUPAC Name(3S,3aS,6R,6aS)-2-[3-[methyl-di(propan-2-yloxy)silyl]propyl]-3,6-bis(trimethylsilyloxy)-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
SMILESCC(C)O[Si](C)(CCCC1O[C@H]2[C@H](OC(=O)[C@@H]2O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)OC(C)C
InChIInChI=1S/C22H46O7Si3/c1-15(2)26-32(11,27-16(3)4)14-12-13-17-18(28-30(5,6)7)19-20(24-17)21(22(23)25-19)29-31(8,9)10/h15-21H,12-14H2,1-11H3/t17?,18-,19+,20-,21+/m0/s1
InChIKeyUGFZVTPYERYSAT-KKURMSBHSA-N
XLogP4.82
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.86
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Idonic acid, 2,3,5,6-tetrakis-O-(trimethylsilyl)-, lactone
CID 523382
Glucaric acid, 2,3,5-tris-O-(trimethylsilyl)-, gamma-lactone, 6-(trimethylsilyl) ester
CID 553475
D-Glucurono-gamma-lactone (isomer 1), 3TMS derivative
CID 553537
(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,4S,5R)-5-[(1R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]ethyl]-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]oxolan-2-one
CID 11490601
(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(2R)-5-oxooxolan-2-yl]-2-triethylsilyloxypropanal
CID 11784419
(2R,3S,3aS,6aR)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
CID 71733140
(2R,3S,3aR,6aS)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
CID 102341292
3,6-Anhydro-2,8-dideoxy-5-O-tert-butyldimethylsilyl-L-glycero-L-gluco-octano-1,4-lactone
CID 139050173
3,6-anhydro-2,8-dideoxy-5-O-tert-butyldimethylsilyl-D-glycero-L-gluco-octano-1,4-lactone
CID 139050174
3,6-Anhydro-2,8-dideoxy-5-O-tert-butyldimethylsilyl-D-glycero-D-gluco-octano-1,4-lactone
CID 139050175
3,6-anhydro-2,8-dideoxy-5-O-tert-butyldimethylsilyl-L-glycero-D-gluco-octano-1,4-lactone
CID 139050176

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6R,6aS)-2-[3-[methyl-di(propan-2-yloxy)silyl]propyl]-3,6-bis(trimethylsilyloxy)-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one?
The IUPAC name of (3S,3aS,6R,6aS)-2-[3-[methyl-di(propan-2-yloxy)silyl]propyl]-3,6-bis(trimethylsilyloxy)-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one (CID 101025047) is (3S,3aS,6R,6aS)-2-[3-[methyl-di(propan-2-yloxy)silyl]propyl]-3,6-bis(trimethylsilyloxy)-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one.
What is the SMILES notation for (3S,3aS,6R,6aS)-2-[3-[methyl-di(propan-2-yloxy)silyl]propyl]-3,6-bis(trimethylsilyloxy)-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one?
The canonical SMILES for (3S,3aS,6R,6aS)-2-[3-[methyl-di(propan-2-yloxy)silyl]propyl]-3,6-bis(trimethylsilyloxy)-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one is CC(C)O[Si](C)(CCCC1O[C@H]2[C@H](OC(=O)[C@@H]2O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)OC(C)C.
What is the InChIKey of (3S,3aS,6R,6aS)-2-[3-[methyl-di(propan-2-yloxy)silyl]propyl]-3,6-bis(trimethylsilyloxy)-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one?
The InChIKey is UGFZVTPYERYSAT-KKURMSBHSA-N. The full InChI is InChI=1S/C22H46O7Si3/c1-15(2)26-32(11,27-16(3)4)14-12-13-17-18(28-30(5,6)7)19-20(24-17)21(22(23)25-19)29-31(8,9)10/h15-21H,12-14H2,1-11H3/t17?,18-,19+,20-,21+/m0/s1.
What are the key properties of (3S,3aS,6R,6aS)-2-[3-[methyl-di(propan-2-yloxy)silyl]propyl]-3,6-bis(trimethylsilyloxy)-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one?
(3S,3aS,6R,6aS)-2-[3-[methyl-di(propan-2-yloxy)silyl]propyl]-3,6-bis(trimethylsilyloxy)-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one has a molecular weight of 506.86 g/mol, XLogP of 4.82, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6R,6aS)-2-[3-[methyl-di(propan-2-yloxy)silyl]propyl]-3,6-bis(trimethylsilyloxy)-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one is sourced from PubChem (CID 101025047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).