(2R,4aR,8aS)-2-[[(2S,3R,5S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-b]pyran-3-one

C35H50O7Si — CID 11456263

IUPAC(2R,4aR,8aS)-2-[[(2S,3R,5S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-b]pyran-3-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O[C@H]1C[C@H]1O[C@H]2CCCO[C@@H]2CC1=O
InChIInChI=1S/C35H50O7Si/c1-35(2,3)43(4,5)42-33-21-31(39-23-26-15-10-7-11-16-26)34(24-37-22-25-13-8-6-9-14-25)41-32(33)20-29-27(36)19-30-28(40-29)17-12-18-38-30/h6-11,13-16,28-34H,12,17-24H2,1-5H3/t28-,29+,30+,31-,32-,33+,34+/m0/s1
InChIKeyIQUYQEWRDNHSQM-VVIZVJBBSA-N
MW610.86 g/mol
LogP6.63
Rot. Bonds11

About (2R,4aR,8aS)-2-[[(2S,3R,5S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-b]pyran-3-one

(2R,4aR,8aS)-2-[[(2S,3R,5S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-b]pyran-3-one (PubChem CID 11456263) has the molecular formula C35H50O7Si and a molecular weight of 610.86 g/mol. Its IUPAC name is (2R,4aR,8aS)-2-[[(2S,3R,5S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-b]pyran-3-one.

Molecular Properties

Compound Name(2R,4aR,8aS)-2-[[(2S,3R,5S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-b]pyran-3-one
PubChem CID11456263
Molecular FormulaC35H50O7Si
Molecular Weight610.86 g/mol
Exact Mass610.33
IUPAC Name(2R,4aR,8aS)-2-[[(2S,3R,5S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-b]pyran-3-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O[C@H]1C[C@H]1O[C@H]2CCCO[C@@H]2CC1=O
InChIInChI=1S/C35H50O7Si/c1-35(2,3)43(4,5)42-33-21-31(39-23-26-15-10-7-11-16-26)34(24-37-22-25-13-8-6-9-14-25)41-32(33)20-29-27(36)19-30-28(40-29)17-12-18-38-30/h6-11,13-16,28-34H,12,17-24H2,1-5H3/t28-,29+,30+,31-,32-,33+,34+/m0/s1
InChIKeyIQUYQEWRDNHSQM-VVIZVJBBSA-N
XLogP6.63
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.86
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2R,4aR,8aS)-2-[[(2S,3R,5S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-b]pyran-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4aR,8aS)-2-[[(2S,3R,5S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-b]pyran-3-one?
The IUPAC name of (2R,4aR,8aS)-2-[[(2S,3R,5S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-b]pyran-3-one (CID 11456263) is (2R,4aR,8aS)-2-[[(2S,3R,5S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-b]pyran-3-one.
What is the SMILES notation for (2R,4aR,8aS)-2-[[(2S,3R,5S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-b]pyran-3-one?
The canonical SMILES for (2R,4aR,8aS)-2-[[(2S,3R,5S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-b]pyran-3-one is CC(C)(C)[Si](C)(C)O[C@@H]1C[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O[C@H]1C[C@H]1O[C@H]2CCCO[C@@H]2CC1=O.
What is the InChIKey of (2R,4aR,8aS)-2-[[(2S,3R,5S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-b]pyran-3-one?
The InChIKey is IQUYQEWRDNHSQM-VVIZVJBBSA-N. The full InChI is InChI=1S/C35H50O7Si/c1-35(2,3)43(4,5)42-33-21-31(39-23-26-15-10-7-11-16-26)34(24-37-22-25-13-8-6-9-14-25)41-32(33)20-29-27(36)19-30-28(40-29)17-12-18-38-30/h6-11,13-16,28-34H,12,17-24H2,1-5H3/t28-,29+,30+,31-,32-,33+,34+/m0/s1.
What are the key properties of (2R,4aR,8aS)-2-[[(2S,3R,5S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-b]pyran-3-one?
(2R,4aR,8aS)-2-[[(2S,3R,5S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-b]pyran-3-one has a molecular weight of 610.86 g/mol, XLogP of 6.63, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aR,8aS)-2-[[(2S,3R,5S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-b]pyran-3-one is sourced from PubChem (CID 11456263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).