(2S,3R,6S,7R)-7-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-methoxy-2-prop-2-enyloxepan-3-ol

C28H40O4Si — CID 146164177

IUPAC(2S,3R,6S,7R)-7-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-methoxy-2-prop-2-enyloxepan-3-ol
SMILESC=CC[C@@H]1O[C@H](CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](OC)CC[C@H]1O
InChIInChI=1S/C28H40O4Si/c1-6-13-25-24(29)18-19-26(30-5)27(32-25)20-21-31-33(28(2,3)4,22-14-9-7-10-15-22)23-16-11-8-12-17-23/h6-12,14-17,24-27,29H,1,13,18-21H2,2-5H3/t24-,25+,26+,27-/m1/s1
InChIKeyWKPFOOSDDFARAQ-LGTXBLIGSA-N
MW468.71 g/mol
LogP4.45
Rot. Bonds9

About (2S,3R,6S,7R)-7-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-methoxy-2-prop-2-enyloxepan-3-ol

(2S,3R,6S,7R)-7-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-methoxy-2-prop-2-enyloxepan-3-ol (PubChem CID 146164177) has the molecular formula C28H40O4Si and a molecular weight of 468.71 g/mol. Its IUPAC name is (2S,3R,6S,7R)-7-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-methoxy-2-prop-2-enyloxepan-3-ol.

Molecular Properties

Compound Name(2S,3R,6S,7R)-7-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-methoxy-2-prop-2-enyloxepan-3-ol
PubChem CID146164177
Molecular FormulaC28H40O4Si
Molecular Weight468.71 g/mol
Exact Mass468.27
IUPAC Name(2S,3R,6S,7R)-7-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-methoxy-2-prop-2-enyloxepan-3-ol
SMILESC=CC[C@@H]1O[C@H](CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](OC)CC[C@H]1O
InChIInChI=1S/C28H40O4Si/c1-6-13-25-24(29)18-19-26(30-5)27(32-25)20-21-31-33(28(2,3)4,22-14-9-7-10-15-22)23-16-11-8-12-17-23/h6-12,14-17,24-27,29H,1,13,18-21H2,2-5H3/t24-,25+,26+,27-/m1/s1
InChIKeyWKPFOOSDDFARAQ-LGTXBLIGSA-N
XLogP4.45
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.71
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4R,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-prop-2-enyl-4-tri(propan-2-yl)silyloxyoxan-3-ol
CID 11180922
tert-butyl-diphenyl-[2-[(2R,6S)-6-prop-2-enyl-3,6-dihydro-2H-pyran-2-yl]ethoxy]silane
CID 122400498
tert-butyl-[[(2S,3S,4S,5R)-4-methyl-2,5-bis(prop-2-enyl)oxolan-3-yl]methoxy]-diphenylsilane
CID 11327994
tert-butyl-[2-[(2R,3S)-3-methoxy-2,3,4,7-tetrahydrooxepin-2-yl]ethoxy]-diphenylsilane
CID 146164183
tert-butyl-[3-[(2S,3S)-3-methoxyoxan-2-yl]propoxy]-diphenylsilane
CID 23240942
(2S,3S,4aR,8aR)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-ol
CID 10646782
N-[(2R,3R,4R,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dihydroxy-2-prop-2-enyloxan-3-yl]acetamide
CID 11518669
(2R,3R,4S,5R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxyoxane-3,4,5-triol
CID 11059112
(2S,3R,4R,5S,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxyoxane-3,4,5-triol
CID 124925214
2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxyoxane-3,4,5-triol
CID 3319542
[(3S)-3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]oxiran-2-yl]methanol
CID 135021145
2-[(2R,3S,6R)-3-[tert-butyl(diphenyl)silyl]oxy-6-methyloxan-2-yl]ethanol
CID 101389307

Frequently Asked Questions

What is the IUPAC name of (2S,3R,6S,7R)-7-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-methoxy-2-prop-2-enyloxepan-3-ol?
The IUPAC name of (2S,3R,6S,7R)-7-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-methoxy-2-prop-2-enyloxepan-3-ol (CID 146164177) is (2S,3R,6S,7R)-7-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-methoxy-2-prop-2-enyloxepan-3-ol.
What is the SMILES notation for (2S,3R,6S,7R)-7-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-methoxy-2-prop-2-enyloxepan-3-ol?
The canonical SMILES for (2S,3R,6S,7R)-7-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-methoxy-2-prop-2-enyloxepan-3-ol is C=CC[C@@H]1O[C@H](CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](OC)CC[C@H]1O.
What is the InChIKey of (2S,3R,6S,7R)-7-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-methoxy-2-prop-2-enyloxepan-3-ol?
The InChIKey is WKPFOOSDDFARAQ-LGTXBLIGSA-N. The full InChI is InChI=1S/C28H40O4Si/c1-6-13-25-24(29)18-19-26(30-5)27(32-25)20-21-31-33(28(2,3)4,22-14-9-7-10-15-22)23-16-11-8-12-17-23/h6-12,14-17,24-27,29H,1,13,18-21H2,2-5H3/t24-,25+,26+,27-/m1/s1.
What are the key properties of (2S,3R,6S,7R)-7-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-methoxy-2-prop-2-enyloxepan-3-ol?
(2S,3R,6S,7R)-7-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-methoxy-2-prop-2-enyloxepan-3-ol has a molecular weight of 468.71 g/mol, XLogP of 4.45, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,6S,7R)-7-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-methoxy-2-prop-2-enyloxepan-3-ol is sourced from PubChem (CID 146164177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).