[(3R)-1-[(2S,3R,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-dodecoxy-2-[(E)-prop-1-enoxy]-5-prop-2-enoxycarbonyloxyoxan-3-yl]oxytetradecan-3-yl] prop-2-enyl carbonate

C49H90O11Si — CID 86628387

IUPAC[(3R)-1-[(2S,3R,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-dodecoxy-2-[(E)-prop-1-enoxy]-5-prop-2-enoxycarbonyloxyoxan-3-yl]oxytetradecan-3-yl] prop-2-enyl carbonate
SMILESC=CCOC(=O)O[C@H](CCCCCCCCCCC)CCO[C@H]1[C@@H](O/C=C/C)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](OC(=O)OCC=C)[C@@H]1OCCCCCCCCCCCC
InChIInChI=1S/C49H90O11Si/c1-11-16-18-20-22-24-26-28-30-32-38-52-44-43(60-48(51)56-37-15-5)42(40-57-61(9,10)49(6,7)8)59-46(54-35-13-3)45(44)53-39-34-41(58-47(50)55-36-14-4)33-31-29-27-25-23-21-19-17-12-2/h13-15,35,41-46H,4-5,11-12,16-34,36-40H2,1-3,6-10H3/b35-13+/t41-,42-,43-,44+,45-,46+/m1/s1
InChIKeyDWHJJZUTVRQQAU-GNVVQTFVSA-N
MW883.33 g/mol
LogP13.70
Rot. Bonds37

About [(3R)-1-[(2S,3R,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-dodecoxy-2-[(E)-prop-1-enoxy]-5-prop-2-enoxycarbonyloxyoxan-3-yl]oxytetradecan-3-yl] prop-2-enyl carbonate

[(3R)-1-[(2S,3R,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-dodecoxy-2-[(E)-prop-1-enoxy]-5-prop-2-enoxycarbonyloxyoxan-3-yl]oxytetradecan-3-yl] prop-2-enyl carbonate (PubChem CID 86628387) has the molecular formula C49H90O11Si and a molecular weight of 883.33 g/mol. Its IUPAC name is [(3R)-1-[(2S,3R,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-dodecoxy-2-[(E)-prop-1-enoxy]-5-prop-2-enoxycarbonyloxyoxan-3-yl]oxytetradecan-3-yl] prop-2-enyl carbonate.

Molecular Properties

Compound Name[(3R)-1-[(2S,3R,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-dodecoxy-2-[(E)-prop-1-enoxy]-5-prop-2-enoxycarbonyloxyoxan-3-yl]oxytetradecan-3-yl] prop-2-enyl carbonate
PubChem CID86628387
Molecular FormulaC49H90O11Si
Molecular Weight883.33 g/mol
Exact Mass882.63
IUPAC Name[(3R)-1-[(2S,3R,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-dodecoxy-2-[(E)-prop-1-enoxy]-5-prop-2-enoxycarbonyloxyoxan-3-yl]oxytetradecan-3-yl] prop-2-enyl carbonate
SMILESC=CCOC(=O)O[C@H](CCCCCCCCCCC)CCO[C@H]1[C@@H](O/C=C/C)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](OC(=O)OCC=C)[C@@H]1OCCCCCCCCCCCC
InChIInChI=1S/C49H90O11Si/c1-11-16-18-20-22-24-26-28-30-32-38-52-44-43(60-48(51)56-37-15-5)42(40-57-61(9,10)49(6,7)8)59-46(54-35-13-3)45(44)53-39-34-41(58-47(50)55-36-14-4)33-31-29-27-25-23-21-19-17-12-2/h13-15,35,41-46H,4-5,11-12,16-34,36-40H2,1-3,6-10H3/b35-13+/t41-,42-,43-,44+,45-,46+/m1/s1
InChIKeyDWHJJZUTVRQQAU-GNVVQTFVSA-N
XLogP13.70
TPSA117.21 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds37
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500883.33
LogP ≤ 513.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(3R)-1-[(2S,3R,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-dodecoxy-2-[(E)-prop-1-enoxy]-5-prop-2-enoxycarbonyloxyoxan-3-yl]oxytetradecan-3-yl] prop-2-enyl carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

allyl(-2)[allyl(-3)][allyl(-4)][TBDMS(-6)]Glc-O-iPr
CID 146018811
[3,4,5-Tris[[tert-butyl(dimethyl)silyl]oxy]-6-prop-2-enoxyoxan-2-yl]methyl acetate
CID 58751426
allyl(-6)7-deoxy-L-gro-D-galHept2Ac3Ac4Ac-O-EtTMS
CID 67738334
allyl(-6)7-deoxy-D-gro-D-galHept2Ac3Ac4Ac(a)-O-EtTMS
CID 67738335
[(3R)-1-[(2S,3R,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-decoxy-2-hydroxy-5-prop-2-enoxycarbonyloxyoxan-3-yl]oxytetradecan-3-yl] prop-2-enyl carbonate
CID 68952071
[(3S)-1-[(2S,3R,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-decoxy-2-hydroxy-5-prop-2-enoxycarbonyloxyoxan-3-yl]oxytetradecan-3-yl] prop-2-enyl carbonate
CID 68952073
[(3R)-1-[(2S,3R,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-dodecoxy-2-hydroxy-5-prop-2-enoxycarbonyloxyoxan-3-yl]oxytetradecan-3-yl] prop-2-enyl carbonate
CID 68952304
[(3S)-1-[(2S,3R,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-dodecoxy-2-hydroxy-5-prop-2-enoxycarbonyloxyoxan-3-yl]oxytetradecan-3-yl] prop-2-enyl carbonate
CID 68952306
[(3R)-1-[[(4aR,6S,7R,8S,8aR)-8-decoxy-2,2-dimethyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]tetradecan-3-yl]oxy-tert-butyl-dimethylsilane
CID 68952526
[(3S)-1-[(2S,3R,4S,5R,6R)-4-dodecoxy-2-prop-1-enoxy-5-prop-2-enoxycarbonyloxy-6-(prop-1-enoxymethyl)oxan-3-yl]oxytetradecan-3-yl] prop-2-enyl carbonate
CID 68952748
(E)-1-Propenyl 6-O-t-butyldimethylsilyl-3-O-decyl-2-O-[(R)-3-hydroxytetradecyl]-alpha-D-glucopyranoside
CID 131739144
(E)-1-Propenyl 4-O-allyloxycarbonyl-2-O-[(R)-3-(allyloxycarbonyloxy)tetradecyl]-6-O-(t-butyldimethylsilyl)-3-O-decyl-alpha-D-glucopyranoside
CID 131739145

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[(2S,3R,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-dodecoxy-2-[(E)-prop-1-enoxy]-5-prop-2-enoxycarbonyloxyoxan-3-yl]oxytetradecan-3-yl] prop-2-enyl carbonate?
The IUPAC name of [(3R)-1-[(2S,3R,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-dodecoxy-2-[(E)-prop-1-enoxy]-5-prop-2-enoxycarbonyloxyoxan-3-yl]oxytetradecan-3-yl] prop-2-enyl carbonate (CID 86628387) is [(3R)-1-[(2S,3R,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-dodecoxy-2-[(E)-prop-1-enoxy]-5-prop-2-enoxycarbonyloxyoxan-3-yl]oxytetradecan-3-yl] prop-2-enyl carbonate.
What is the SMILES notation for [(3R)-1-[(2S,3R,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-dodecoxy-2-[(E)-prop-1-enoxy]-5-prop-2-enoxycarbonyloxyoxan-3-yl]oxytetradecan-3-yl] prop-2-enyl carbonate?
The canonical SMILES for [(3R)-1-[(2S,3R,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-dodecoxy-2-[(E)-prop-1-enoxy]-5-prop-2-enoxycarbonyloxyoxan-3-yl]oxytetradecan-3-yl] prop-2-enyl carbonate is C=CCOC(=O)O[C@H](CCCCCCCCCCC)CCO[C@H]1[C@@H](O/C=C/C)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](OC(=O)OCC=C)[C@@H]1OCCCCCCCCCCCC.
What is the InChIKey of [(3R)-1-[(2S,3R,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-dodecoxy-2-[(E)-prop-1-enoxy]-5-prop-2-enoxycarbonyloxyoxan-3-yl]oxytetradecan-3-yl] prop-2-enyl carbonate?
The InChIKey is DWHJJZUTVRQQAU-GNVVQTFVSA-N. The full InChI is InChI=1S/C49H90O11Si/c1-11-16-18-20-22-24-26-28-30-32-38-52-44-43(60-48(51)56-37-15-5)42(40-57-61(9,10)49(6,7)8)59-46(54-35-13-3)45(44)53-39-34-41(58-47(50)55-36-14-4)33-31-29-27-25-23-21-19-17-12-2/h13-15,35,41-46H,4-5,11-12,16-34,36-40H2,1-3,6-10H3/b35-13+/t41-,42-,43-,44+,45-,46+/m1/s1.
What are the key properties of [(3R)-1-[(2S,3R,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-dodecoxy-2-[(E)-prop-1-enoxy]-5-prop-2-enoxycarbonyloxyoxan-3-yl]oxytetradecan-3-yl] prop-2-enyl carbonate?
[(3R)-1-[(2S,3R,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-dodecoxy-2-[(E)-prop-1-enoxy]-5-prop-2-enoxycarbonyloxyoxan-3-yl]oxytetradecan-3-yl] prop-2-enyl carbonate has a molecular weight of 883.33 g/mol, XLogP of 13.70, 37 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[(2S,3R,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-dodecoxy-2-[(E)-prop-1-enoxy]-5-prop-2-enoxycarbonyloxyoxan-3-yl]oxytetradecan-3-yl] prop-2-enyl carbonate is sourced from PubChem (CID 86628387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).