(3R,6R)-3-[(2S,3R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methoxy-3,6-dihydro-2H-pyran-3-yl]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-one

C50H56O8Si — CID 134971645

IUPAC(3R,6R)-3-[(2S,3R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methoxy-3,6-dihydro-2H-pyran-3-yl]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-one
SMILESCO[C@H]1OC(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C=C[C@@H]1[C@H]1C(=O)O[C@H](COCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C50H56O8Si/c1-50(2,3)59(41-26-16-8-17-27-41,42-28-18-9-19-29-42)56-35-40-30-31-43(49(52-4)57-40)45-47(55-34-39-24-14-7-15-25-39)46(54-33-38-22-12-6-13-23-38)44(58-48(45)51)36-53-32-37-20-10-5-11-21-37/h5-31,40,43-47,49H,32-36H2,1-4H3/t40?,43-,44-,45-,46?,47?,49+/m1/s1
InChIKeyWNGJUENZTAEIKY-PWQZMPJASA-N
MW813.08 g/mol
LogP8.04
Rot. Bonds17

About (3R,6R)-3-[(2S,3R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methoxy-3,6-dihydro-2H-pyran-3-yl]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-one

(3R,6R)-3-[(2S,3R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methoxy-3,6-dihydro-2H-pyran-3-yl]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-one (PubChem CID 134971645) has the molecular formula C50H56O8Si and a molecular weight of 813.08 g/mol. Its IUPAC name is (3R,6R)-3-[(2S,3R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methoxy-3,6-dihydro-2H-pyran-3-yl]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-one.

Molecular Properties

Compound Name(3R,6R)-3-[(2S,3R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methoxy-3,6-dihydro-2H-pyran-3-yl]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-one
PubChem CID134971645
Molecular FormulaC50H56O8Si
Molecular Weight813.08 g/mol
Exact Mass812.37
IUPAC Name(3R,6R)-3-[(2S,3R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methoxy-3,6-dihydro-2H-pyran-3-yl]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-one
SMILESCO[C@H]1OC(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C=C[C@@H]1[C@H]1C(=O)O[C@H](COCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C50H56O8Si/c1-50(2,3)59(41-26-16-8-17-27-41,42-28-18-9-19-29-42)56-35-40-30-31-43(49(52-4)57-40)45-47(55-34-39-24-14-7-15-25-39)46(54-33-38-22-12-6-13-23-38)44(58-48(45)51)36-53-32-37-20-10-5-11-21-37/h5-31,40,43-47,49H,32-36H2,1-4H3/t40?,43-,44-,45-,46?,47?,49+/m1/s1
InChIKeyWNGJUENZTAEIKY-PWQZMPJASA-N
XLogP8.04
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.08
LogP ≤ 58.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,6R)-3-[(2S,3R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methoxy-3,6-dihydro-2H-pyran-3-yl]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-one?
The IUPAC name of (3R,6R)-3-[(2S,3R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methoxy-3,6-dihydro-2H-pyran-3-yl]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-one (CID 134971645) is (3R,6R)-3-[(2S,3R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methoxy-3,6-dihydro-2H-pyran-3-yl]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-one.
What is the SMILES notation for (3R,6R)-3-[(2S,3R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methoxy-3,6-dihydro-2H-pyran-3-yl]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-one?
The canonical SMILES for (3R,6R)-3-[(2S,3R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methoxy-3,6-dihydro-2H-pyran-3-yl]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-one is CO[C@H]1OC(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C=C[C@@H]1[C@H]1C(=O)O[C@H](COCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1.
What is the InChIKey of (3R,6R)-3-[(2S,3R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methoxy-3,6-dihydro-2H-pyran-3-yl]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-one?
The InChIKey is WNGJUENZTAEIKY-PWQZMPJASA-N. The full InChI is InChI=1S/C50H56O8Si/c1-50(2,3)59(41-26-16-8-17-27-41,42-28-18-9-19-29-42)56-35-40-30-31-43(49(52-4)57-40)45-47(55-34-39-24-14-7-15-25-39)46(54-33-38-22-12-6-13-23-38)44(58-48(45)51)36-53-32-37-20-10-5-11-21-37/h5-31,40,43-47,49H,32-36H2,1-4H3/t40?,43-,44-,45-,46?,47?,49+/m1/s1.
What are the key properties of (3R,6R)-3-[(2S,3R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methoxy-3,6-dihydro-2H-pyran-3-yl]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-one?
(3R,6R)-3-[(2S,3R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methoxy-3,6-dihydro-2H-pyran-3-yl]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-one has a molecular weight of 813.08 g/mol, XLogP of 8.04, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R)-3-[(2S,3R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methoxy-3,6-dihydro-2H-pyran-3-yl]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-one is sourced from PubChem (CID 134971645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).