(2R,4aR,6R,7S,8aS)-2-[[(2S,3R,5S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethyloxan-2-yl]methyl]-6,7,8a-trimethyl-4a,6,7,8-tetrahydro-4H-pyrano[3,2-b]pyran-3-one

C25H46O5Si — CID 134955103

IUPAC(2R,4aR,6R,7S,8aS)-2-[[(2S,3R,5S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethyloxan-2-yl]methyl]-6,7,8a-trimethyl-4a,6,7,8-tetrahydro-4H-pyrano[3,2-b]pyran-3-one
SMILESC[C@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C[C@H]2O[C@@]3(C)C[C@H](C)[C@@H](C)O[C@@H]3CC2=O)O[C@@H]1C
InChIInChI=1S/C25H46O5Si/c1-15-11-22(30-31(9,10)24(5,6)7)21(27-17(15)3)13-20-19(26)12-23-25(8,29-20)14-16(2)18(4)28-23/h15-18,20-23H,11-14H2,1-10H3/t15-,16-,17+,18+,20+,21-,22+,23+,25-/m0/s1
InChIKeyRNZHMXMVVFPUMV-LMYUYYBKSA-N
MW454.72 g/mol
LogP5.51
Rot. Bonds4

About (2R,4aR,6R,7S,8aS)-2-[[(2S,3R,5S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethyloxan-2-yl]methyl]-6,7,8a-trimethyl-4a,6,7,8-tetrahydro-4H-pyrano[3,2-b]pyran-3-one

(2R,4aR,6R,7S,8aS)-2-[[(2S,3R,5S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethyloxan-2-yl]methyl]-6,7,8a-trimethyl-4a,6,7,8-tetrahydro-4H-pyrano[3,2-b]pyran-3-one (PubChem CID 134955103) has the molecular formula C25H46O5Si and a molecular weight of 454.72 g/mol. Its IUPAC name is (2R,4aR,6R,7S,8aS)-2-[[(2S,3R,5S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethyloxan-2-yl]methyl]-6,7,8a-trimethyl-4a,6,7,8-tetrahydro-4H-pyrano[3,2-b]pyran-3-one.

Molecular Properties

Compound Name(2R,4aR,6R,7S,8aS)-2-[[(2S,3R,5S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethyloxan-2-yl]methyl]-6,7,8a-trimethyl-4a,6,7,8-tetrahydro-4H-pyrano[3,2-b]pyran-3-one
PubChem CID134955103
Molecular FormulaC25H46O5Si
Molecular Weight454.72 g/mol
Exact Mass454.31
IUPAC Name(2R,4aR,6R,7S,8aS)-2-[[(2S,3R,5S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethyloxan-2-yl]methyl]-6,7,8a-trimethyl-4a,6,7,8-tetrahydro-4H-pyrano[3,2-b]pyran-3-one
SMILESC[C@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C[C@H]2O[C@@]3(C)C[C@H](C)[C@@H](C)O[C@@H]3CC2=O)O[C@@H]1C
InChIInChI=1S/C25H46O5Si/c1-15-11-22(30-31(9,10)24(5,6)7)21(27-17(15)3)13-20-19(26)12-23-25(8,29-20)14-16(2)18(4)28-23/h15-18,20-23H,11-14H2,1-10H3/t15-,16-,17+,18+,20+,21-,22+,23+,25-/m0/s1
InChIKeyRNZHMXMVVFPUMV-LMYUYYBKSA-N
XLogP5.51
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.72
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R,4aR,6R,7S,8aS)-2-[[(2S,3R,5S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethyloxan-2-yl]methyl]-6,7,8a-trimethyl-4a,6,7,8-tetrahydro-4H-pyrano[3,2-b]pyran-3-one with MolForge

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Related Compounds

(2R,3R,6S)-6-butan-2-yl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methoxyoxan-4-one
CID 23253064
1-[(2R,5S,6R)-5-methoxy-5-methyl-6-[2-tri(propan-2-yl)silyloxyethyl]oxan-2-yl]ethanone
CID 134951460
(3S)-3-[(4aR,6R,7S,8aR)-2,2-ditert-butyl-7-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]butan-2-one
CID 161968206
(2R,4aR,8aS)-2-[[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]methyl]-4a-methyl-6,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-3-one
CID 11200374
(2R)-2-[[(2S,3S,4R,4aR,6R,7S,8aR)-7-methoxy-6-(methoxymethyl)-4a-methyl-3,4-bis(triethylsilyloxy)-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]methyl]oxan-3-one
CID 11204203
(1S,3R,8S,11R,13S,16S,18R)-6,6,13-trimethyl-16-[2-tri(propan-2-yl)silyloxyethyl]-2,5,7,12,17-pentaoxatetracyclo[9.8.0.03,8.013,18]nonadecan-15-one
CID 101077329
(4aR,6S,8aS)-2,2-ditert-butyl-6-[[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]methyl]-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-7-one
CID 101542020
(4aS,6S,8aR)-2,2-ditert-butyl-4a-methyl-6-(2,2,2-trideuterioethyl)-8,8a-dihydro-4H-pyrano[3,2-d][1,3,2]dioxasilin-7-one
CID 122394120

Frequently Asked Questions

What is the IUPAC name of (2R,4aR,6R,7S,8aS)-2-[[(2S,3R,5S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethyloxan-2-yl]methyl]-6,7,8a-trimethyl-4a,6,7,8-tetrahydro-4H-pyrano[3,2-b]pyran-3-one?
The IUPAC name of (2R,4aR,6R,7S,8aS)-2-[[(2S,3R,5S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethyloxan-2-yl]methyl]-6,7,8a-trimethyl-4a,6,7,8-tetrahydro-4H-pyrano[3,2-b]pyran-3-one (CID 134955103) is (2R,4aR,6R,7S,8aS)-2-[[(2S,3R,5S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethyloxan-2-yl]methyl]-6,7,8a-trimethyl-4a,6,7,8-tetrahydro-4H-pyrano[3,2-b]pyran-3-one.
What is the SMILES notation for (2R,4aR,6R,7S,8aS)-2-[[(2S,3R,5S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethyloxan-2-yl]methyl]-6,7,8a-trimethyl-4a,6,7,8-tetrahydro-4H-pyrano[3,2-b]pyran-3-one?
The canonical SMILES for (2R,4aR,6R,7S,8aS)-2-[[(2S,3R,5S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethyloxan-2-yl]methyl]-6,7,8a-trimethyl-4a,6,7,8-tetrahydro-4H-pyrano[3,2-b]pyran-3-one is C[C@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C[C@H]2O[C@@]3(C)C[C@H](C)[C@@H](C)O[C@@H]3CC2=O)O[C@@H]1C.
What is the InChIKey of (2R,4aR,6R,7S,8aS)-2-[[(2S,3R,5S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethyloxan-2-yl]methyl]-6,7,8a-trimethyl-4a,6,7,8-tetrahydro-4H-pyrano[3,2-b]pyran-3-one?
The InChIKey is RNZHMXMVVFPUMV-LMYUYYBKSA-N. The full InChI is InChI=1S/C25H46O5Si/c1-15-11-22(30-31(9,10)24(5,6)7)21(27-17(15)3)13-20-19(26)12-23-25(8,29-20)14-16(2)18(4)28-23/h15-18,20-23H,11-14H2,1-10H3/t15-,16-,17+,18+,20+,21-,22+,23+,25-/m0/s1.
What are the key properties of (2R,4aR,6R,7S,8aS)-2-[[(2S,3R,5S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethyloxan-2-yl]methyl]-6,7,8a-trimethyl-4a,6,7,8-tetrahydro-4H-pyrano[3,2-b]pyran-3-one?
(2R,4aR,6R,7S,8aS)-2-[[(2S,3R,5S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethyloxan-2-yl]methyl]-6,7,8a-trimethyl-4a,6,7,8-tetrahydro-4H-pyrano[3,2-b]pyran-3-one has a molecular weight of 454.72 g/mol, XLogP of 5.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aR,6R,7S,8aS)-2-[[(2S,3R,5S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethyloxan-2-yl]methyl]-6,7,8a-trimethyl-4a,6,7,8-tetrahydro-4H-pyrano[3,2-b]pyran-3-one is sourced from PubChem (CID 134955103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).