(2R,3R,4S,4aS,6R,7S,8aS)-6-[(4S,5R)-5-[[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-7-ol

C47H66O10Si — CID 102325488

IUPAC(2R,3R,4S,4aS,6R,7S,8aS)-6-[(4S,5R)-5-[[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-7-ol
SMILESCC1(C)O[C@H]([C@@H]2O[C@@H]3[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@@H](COCc4ccccc4)O[C@H]3C[C@@H]2O)[C@@H](C[C@H]2OCCC[C@H]2O[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C47H66O10Si/c1-46(2,3)58(6,7)57-36-24-17-25-50-37(36)27-39-44(56-47(4,5)55-39)41-35(48)26-38-43(54-41)45(52-30-34-22-15-10-16-23-34)42(51-29-33-20-13-9-14-21-33)40(53-38)31-49-28-32-18-11-8-12-19-32/h8-16,18-23,35-45,48H,17,24-31H2,1-7H3/t35-,36+,37+,38-,39+,40+,41+,42+,43-,44-,45-/m0/s1
InChIKeyNOIVGCUYLUPKJF-CBDRIIJZSA-N
MW819.12 g/mol
LogP8.14
Rot. Bonds15

About (2R,3R,4S,4aS,6R,7S,8aS)-6-[(4S,5R)-5-[[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-7-ol

(2R,3R,4S,4aS,6R,7S,8aS)-6-[(4S,5R)-5-[[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-7-ol (PubChem CID 102325488) has the molecular formula C47H66O10Si and a molecular weight of 819.12 g/mol. Its IUPAC name is (2R,3R,4S,4aS,6R,7S,8aS)-6-[(4S,5R)-5-[[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-7-ol.

Molecular Properties

Compound Name(2R,3R,4S,4aS,6R,7S,8aS)-6-[(4S,5R)-5-[[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-7-ol
PubChem CID102325488
Molecular FormulaC47H66O10Si
Molecular Weight819.12 g/mol
Exact Mass818.44
IUPAC Name(2R,3R,4S,4aS,6R,7S,8aS)-6-[(4S,5R)-5-[[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-7-ol
SMILESCC1(C)O[C@H]([C@@H]2O[C@@H]3[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@@H](COCc4ccccc4)O[C@H]3C[C@@H]2O)[C@@H](C[C@H]2OCCC[C@H]2O[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C47H66O10Si/c1-46(2,3)58(6,7)57-36-24-17-25-50-37(36)27-39-44(56-47(4,5)55-39)41-35(48)26-38-43(54-41)45(52-30-34-22-15-10-16-23-34)42(51-29-33-20-13-9-14-21-33)40(53-38)31-49-28-32-18-11-8-12-19-32/h8-16,18-23,35-45,48H,17,24-31H2,1-7H3/t35-,36+,37+,38-,39+,40+,41+,42+,43-,44-,45-/m0/s1
InChIKeyNOIVGCUYLUPKJF-CBDRIIJZSA-N
XLogP8.14
TPSA103.30 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.12
LogP ≤ 58.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2R,3R,4S,4aS,6R,7S,8aS)-6-[(4S,5R)-5-[[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-7-ol with MolForge

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Related Compounds

[(1R,3S,5R,6R,7S,8R,10R,12R,14R,15R,17R)-14-[tert-butyl(dimethyl)silyl]oxy-10-methyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-2,4,9,11-tetraoxapentacyclo[10.4.1.01,10.03,8.015,17]heptadecan-17-yl]methanol
CID 56965145
[(1R)-4-[(2S,3S,4S,5R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-1-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]-2,3-dioxobutyl] benzoate
CID 102252966
2-[(1R,3S,5R,6S,8R,10S,12R,13S)-5-[tert-butyl(dimethyl)silyl]oxy-8,10-dimethyl-13-phenylmethoxy-12-(phenylmethoxymethyl)-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]acetic acid
CID 16720254
(2R,4S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-ol
CID 71166590
(3R,4S,5S,6R)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5-bis(phenylmethoxy)cycloheptan-1-ol
CID 101106224
(3aS,5R,6S)-2,2-dimethyl-6-phenylmethoxy-5-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 59426783
(1S,2R,3R,4R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxy-4-(phenylmethoxymethyl)cyclohexane-1,2-diol
CID 53473858
(3S)-3-bromo-1-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]-4-phenylmethoxybutan-2-one
CID 100947243
triethyl-[(2R,3S)-2-[4-[(2S,3R,5S,6R)-5-phenylmethoxy-6-(phenylmethoxymethyl)-3-triethylsilyloxyoxan-2-yl]but-2-ynyl]oxan-3-yl]oxysilane
CID 11274042
(3R,4S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-ol
CID 171122175
[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]methyl (1Z)-N-phenylmethoxycarbonylethanimidate
CID 146164142
(1R,2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxycyclohexan-1-ol
CID 10616882

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,4aS,6R,7S,8aS)-6-[(4S,5R)-5-[[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-7-ol?
The IUPAC name of (2R,3R,4S,4aS,6R,7S,8aS)-6-[(4S,5R)-5-[[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-7-ol (CID 102325488) is (2R,3R,4S,4aS,6R,7S,8aS)-6-[(4S,5R)-5-[[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-7-ol.
What is the SMILES notation for (2R,3R,4S,4aS,6R,7S,8aS)-6-[(4S,5R)-5-[[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-7-ol?
The canonical SMILES for (2R,3R,4S,4aS,6R,7S,8aS)-6-[(4S,5R)-5-[[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-7-ol is CC1(C)O[C@H]([C@@H]2O[C@@H]3[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@@H](COCc4ccccc4)O[C@H]3C[C@@H]2O)[C@@H](C[C@H]2OCCC[C@H]2O[Si](C)(C)C(C)(C)C)O1.
What is the InChIKey of (2R,3R,4S,4aS,6R,7S,8aS)-6-[(4S,5R)-5-[[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-7-ol?
The InChIKey is NOIVGCUYLUPKJF-CBDRIIJZSA-N. The full InChI is InChI=1S/C47H66O10Si/c1-46(2,3)58(6,7)57-36-24-17-25-50-37(36)27-39-44(56-47(4,5)55-39)41-35(48)26-38-43(54-41)45(52-30-34-22-15-10-16-23-34)42(51-29-33-20-13-9-14-21-33)40(53-38)31-49-28-32-18-11-8-12-19-32/h8-16,18-23,35-45,48H,17,24-31H2,1-7H3/t35-,36+,37+,38-,39+,40+,41+,42+,43-,44-,45-/m0/s1.
What are the key properties of (2R,3R,4S,4aS,6R,7S,8aS)-6-[(4S,5R)-5-[[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-7-ol?
(2R,3R,4S,4aS,6R,7S,8aS)-6-[(4S,5R)-5-[[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-7-ol has a molecular weight of 819.12 g/mol, XLogP of 8.14, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,4aS,6R,7S,8aS)-6-[(4S,5R)-5-[[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-7-ol is sourced from PubChem (CID 102325488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).