[(2S,3S,4S,5S,6R)-2-[[(4R,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] octanoate

C32H60O13Si — CID 90112659

IUPAC[(2S,3S,4S,5S,6R)-2-[[(4R,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] octanoate
SMILESCCCCCCCC(=O)O[C@@H]1[C@H](OC(O)[C@@H]2OC(C)(C)O[C@H]2[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2COC(C)(C)O2)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C32H60O13Si/c1-11-12-13-14-15-16-21(34)40-25-23(36)22(35)19(17-33)39-29(25)41-28(37)27-26(43-32(7,8)44-27)24(20-18-38-31(5,6)42-20)45-46(9,10)30(2,3)4/h19-20,22-29,33,35-37H,11-18H2,1-10H3/t19-,20-,22-,23+,24-,25+,26+,27-,28?,29+/m1/s1
InChIKeyQARITENORIVCGY-WPKAMGBCSA-N
MW680.90 g/mol
LogP3.09
Rot. Bonds15

About [(2S,3S,4S,5S,6R)-2-[[(4R,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] octanoate

[(2S,3S,4S,5S,6R)-2-[[(4R,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] octanoate (PubChem CID 90112659) has the molecular formula C32H60O13Si and a molecular weight of 680.90 g/mol. Its IUPAC name is [(2S,3S,4S,5S,6R)-2-[[(4R,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] octanoate.

Molecular Properties

Compound Name[(2S,3S,4S,5S,6R)-2-[[(4R,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] octanoate
PubChem CID90112659
Molecular FormulaC32H60O13Si
Molecular Weight680.90 g/mol
Exact Mass680.38
IUPAC Name[(2S,3S,4S,5S,6R)-2-[[(4R,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] octanoate
SMILESCCCCCCCC(=O)O[C@@H]1[C@H](OC(O)[C@@H]2OC(C)(C)O[C@H]2[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2COC(C)(C)O2)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C32H60O13Si/c1-11-12-13-14-15-16-21(34)40-25-23(36)22(35)19(17-33)39-29(25)41-28(37)27-26(43-32(7,8)44-27)24(20-18-38-31(5,6)42-20)45-46(9,10)30(2,3)4/h19-20,22-29,33,35-37H,11-18H2,1-10H3/t19-,20-,22-,23+,24-,25+,26+,27-,28?,29+/m1/s1
InChIKeyQARITENORIVCGY-WPKAMGBCSA-N
XLogP3.09
TPSA171.83 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.90
LogP ≤ 53.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [(2S,3S,4S,5S,6R)-2-[[(4R,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] octanoate 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

[(2S,3S,4S,5R,6R)-2-[[(4S,5S)-5-[(4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethoxy]-3-hexadecanoyloxy-5-hexanoyloxy-6-(hexanoyloxymethyl)oxan-4-yl] hexadecanoate
CID 90110930
[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2S,3R)-1,2,3,4-tetrahydroxybutoxy]oxan-3-yl] octanoate
CID 150669863
[(2R,3R,4S,5S,6S)-6-[[(4S,5S)-5-[(4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethoxy]-3-hexanoyloxy-4,5-di(propanoyloxy)oxan-2-yl]methyl hexanoate
CID 90109316
[(3R,4S,5S,6R)-2-butoxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] decanoate
CID 54076031
[(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] tetradecanoate
CID 15019954
[(1R,2R,3S,4S,5R,6S)-2,3,4,5-tetrahydroxy-6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] icosanoate
CID 11377187
[(2S,3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] hexadecanoate
CID 67315112
[(2R,3R,4S,5S,6R)-2-[(2S,3S,4R,5R)-3-acetyloxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] octadecanoate
CID 66787330
[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hexanoate
CID 164608558
[(2R,3R,4S,5S)-5-dodecanoyloxy-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] dodecanoate
CID 54277734
[(2R,3S,6R)-2-[(2S,4R,5R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrahydroxycyclohexyl] hexadecanoate
CID 59435884
[(2R,3R,4S,5S,6R)-3-hydroxy-2-(hydroxymethyl)-5-octanoyloxy-6-(2,3,4-trihydroxybutoxy)oxan-4-yl] octanoate
CID 101497196

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5S,6R)-2-[[(4R,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] octanoate?
The IUPAC name of [(2S,3S,4S,5S,6R)-2-[[(4R,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] octanoate (CID 90112659) is [(2S,3S,4S,5S,6R)-2-[[(4R,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] octanoate.
What is the SMILES notation for [(2S,3S,4S,5S,6R)-2-[[(4R,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] octanoate?
The canonical SMILES for [(2S,3S,4S,5S,6R)-2-[[(4R,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] octanoate is CCCCCCCC(=O)O[C@@H]1[C@H](OC(O)[C@@H]2OC(C)(C)O[C@H]2[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2COC(C)(C)O2)O[C@H](CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of [(2S,3S,4S,5S,6R)-2-[[(4R,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] octanoate?
The InChIKey is QARITENORIVCGY-WPKAMGBCSA-N. The full InChI is InChI=1S/C32H60O13Si/c1-11-12-13-14-15-16-21(34)40-25-23(36)22(35)19(17-33)39-29(25)41-28(37)27-26(43-32(7,8)44-27)24(20-18-38-31(5,6)42-20)45-46(9,10)30(2,3)4/h19-20,22-29,33,35-37H,11-18H2,1-10H3/t19-,20-,22-,23+,24-,25+,26+,27-,28?,29+/m1/s1.
What are the key properties of [(2S,3S,4S,5S,6R)-2-[[(4R,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] octanoate?
[(2S,3S,4S,5S,6R)-2-[[(4R,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] octanoate has a molecular weight of 680.90 g/mol, XLogP of 3.09, 15 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S,5S,6R)-2-[[(4R,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] octanoate is sourced from PubChem (CID 90112659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).