(2R,4aR,6R,8S,8aS)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methyl-8-phenylmethoxy-6-(3-phenylmethoxypropyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-b]pyran-3-one

C43H52O6Si — CID 10876215

IUPAC(2R,4aR,6R,8S,8aS)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methyl-8-phenylmethoxy-6-(3-phenylmethoxypropyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-b]pyran-3-one
SMILESCC(C)(C)[Si](OC[C@@]1(C)O[C@H]2[C@@H](OCc3ccccc3)C[C@@H](CCCOCc3ccccc3)O[C@@H]2CC1=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C43H52O6Si/c1-42(2,3)50(36-23-13-7-14-24-36,37-25-15-8-16-26-37)47-32-43(4)40(44)29-39-41(49-43)38(46-31-34-20-11-6-12-21-34)28-35(48-39)22-17-27-45-30-33-18-9-5-10-19-33/h5-16,18-21,23-26,35,38-39,41H,17,22,27-32H2,1-4H3/t35-,38+,39-,41+,43-/m1/s1
InChIKeyDVCNFJUTFOHWJT-XORPYMGDSA-N
MW692.97 g/mol
LogP7.42
Rot. Bonds14

About (2R,4aR,6R,8S,8aS)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methyl-8-phenylmethoxy-6-(3-phenylmethoxypropyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-b]pyran-3-one

(2R,4aR,6R,8S,8aS)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methyl-8-phenylmethoxy-6-(3-phenylmethoxypropyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-b]pyran-3-one (PubChem CID 10876215) has the molecular formula C43H52O6Si and a molecular weight of 692.97 g/mol. Its IUPAC name is (2R,4aR,6R,8S,8aS)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methyl-8-phenylmethoxy-6-(3-phenylmethoxypropyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-b]pyran-3-one.

Molecular Properties

Compound Name(2R,4aR,6R,8S,8aS)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methyl-8-phenylmethoxy-6-(3-phenylmethoxypropyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-b]pyran-3-one
PubChem CID10876215
Molecular FormulaC43H52O6Si
Molecular Weight692.97 g/mol
Exact Mass692.35
IUPAC Name(2R,4aR,6R,8S,8aS)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methyl-8-phenylmethoxy-6-(3-phenylmethoxypropyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-b]pyran-3-one
SMILESCC(C)(C)[Si](OC[C@@]1(C)O[C@H]2[C@@H](OCc3ccccc3)C[C@@H](CCCOCc3ccccc3)O[C@@H]2CC1=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C43H52O6Si/c1-42(2,3)50(36-23-13-7-14-24-36,37-25-15-8-16-26-37)47-32-43(4)40(44)29-39-41(49-43)38(46-31-34-20-11-6-12-21-34)28-35(48-39)22-17-27-45-30-33-18-9-5-10-19-33/h5-16,18-21,23-26,35,38-39,41H,17,22,27-32H2,1-4H3/t35-,38+,39-,41+,43-/m1/s1
InChIKeyDVCNFJUTFOHWJT-XORPYMGDSA-N
XLogP7.42
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.97
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R,4aR,6R,8S,8aS)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methyl-8-phenylmethoxy-6-(3-phenylmethoxypropyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-b]pyran-3-one with MolForge

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Related Compounds

(3R,4S,5R,6R)-3,4,5-Tris(benzyloxy)-6-((benzyloxy)methyl)oxan-2-one
CID 10907626
(2S,4S,5R,6R)-2-pentyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-one
CID 44440832
(2S,4S,5R,6R)-2-benzyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-one
CID 44440834
(3S,4R,6R,7R,8S,9R)-3-hydroxy-3-methyl-7,8,9-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-5-oxaspiro[3.5]nonan-2-one
CID 135009459
3,4,5-Tribenzyloxy-6-(benzyloxymethyl)tetrahydropyran-2-one
CID 4585508
2,3,4,6-Tetra-O-benzyl-D-galactono-1,5-lactone
CID 11060569
(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carbaldehyde
CID 11103625
(3S,4S,5R,6R)-3,4,5-Tris(benzyloxy)-6-((benzyloxy)methyl)tetrahydro-2H-pyran-2-one
CID 11478229
(2R,3S,4R,5R)-2,3,4,5,6-pentakis(phenylmethoxy)hexanal
CID 11814226
methyl 2-[(2R,3R,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate
CID 13845551
(2S,3S,4R,5R)-2,3,4,5,6-pentakis(phenylmethoxy)hexanal
CID 14131716
(3R,4S,5S,6R)-3,4-dibenzyl-4,5,6,7-tetrahydroxy-1-phenyl-3-phenylmethoxyheptan-2-one
CID 54113021

Frequently Asked Questions

What is the IUPAC name of (2R,4aR,6R,8S,8aS)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methyl-8-phenylmethoxy-6-(3-phenylmethoxypropyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-b]pyran-3-one?
The IUPAC name of (2R,4aR,6R,8S,8aS)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methyl-8-phenylmethoxy-6-(3-phenylmethoxypropyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-b]pyran-3-one (CID 10876215) is (2R,4aR,6R,8S,8aS)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methyl-8-phenylmethoxy-6-(3-phenylmethoxypropyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-b]pyran-3-one.
What is the SMILES notation for (2R,4aR,6R,8S,8aS)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methyl-8-phenylmethoxy-6-(3-phenylmethoxypropyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-b]pyran-3-one?
The canonical SMILES for (2R,4aR,6R,8S,8aS)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methyl-8-phenylmethoxy-6-(3-phenylmethoxypropyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-b]pyran-3-one is CC(C)(C)[Si](OC[C@@]1(C)O[C@H]2[C@@H](OCc3ccccc3)C[C@@H](CCCOCc3ccccc3)O[C@@H]2CC1=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of (2R,4aR,6R,8S,8aS)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methyl-8-phenylmethoxy-6-(3-phenylmethoxypropyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-b]pyran-3-one?
The InChIKey is DVCNFJUTFOHWJT-XORPYMGDSA-N. The full InChI is InChI=1S/C43H52O6Si/c1-42(2,3)50(36-23-13-7-14-24-36,37-25-15-8-16-26-37)47-32-43(4)40(44)29-39-41(49-43)38(46-31-34-20-11-6-12-21-34)28-35(48-39)22-17-27-45-30-33-18-9-5-10-19-33/h5-16,18-21,23-26,35,38-39,41H,17,22,27-32H2,1-4H3/t35-,38+,39-,41+,43-/m1/s1.
What are the key properties of (2R,4aR,6R,8S,8aS)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methyl-8-phenylmethoxy-6-(3-phenylmethoxypropyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-b]pyran-3-one?
(2R,4aR,6R,8S,8aS)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methyl-8-phenylmethoxy-6-(3-phenylmethoxypropyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-b]pyran-3-one has a molecular weight of 692.97 g/mol, XLogP of 7.42, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aR,6R,8S,8aS)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methyl-8-phenylmethoxy-6-(3-phenylmethoxypropyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-b]pyran-3-one is sourced from PubChem (CID 10876215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).