[(2S,3R,4S,5R,6R)-4,5-diacetyloxy-3-[4-[(2R,3R,4S,5R,6S)-3,4-bis(methoxymethoxy)-6-(methoxymethoxymethyl)-5-(2-trimethylgermylethynyl)oxan-2-yl]buta-1,3-diynyl]-6-ethynyloxan-2-yl]methyl acetate

C35H48GeO14 — CID 23257290

IUPAC[(2S,3R,4S,5R,6R)-4,5-diacetyloxy-3-[4-[(2R,3R,4S,5R,6S)-3,4-bis(methoxymethoxy)-6-(methoxymethoxymethyl)-5-(2-trimethylgermylethynyl)oxan-2-yl]buta-1,3-diynyl]-6-ethynyloxan-2-yl]methyl acetate
SMILESC#C[C@H]1O[C@H](COC(C)=O)[C@@H](C#CC#C[C@H]2O[C@H](COCOC)[C@@H](C#C[Ge](C)(C)C)[C@H](OCOC)[C@H]2OCOC)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C35H48GeO14/c1-11-28-35(48-25(4)39)33(47-24(3)38)26(31(49-28)19-44-23(2)37)14-12-13-15-29-34(46-22-42-10)32(45-21-41-9)27(16-17-36(5,6)7)30(50-29)18-43-20-40-8/h1,26-35H,18-22H2,2-10H3/t26-,27-,28-,29-,30-,31-,32+,33+,34+,35+/m1/s1
InChIKeyRDZRKCMXGGAPSV-SWAWESQSSA-N
MW765.36 g/mol
LogP1.30
Rot. Bonds14

About [(2S,3R,4S,5R,6R)-4,5-diacetyloxy-3-[4-[(2R,3R,4S,5R,6S)-3,4-bis(methoxymethoxy)-6-(methoxymethoxymethyl)-5-(2-trimethylgermylethynyl)oxan-2-yl]buta-1,3-diynyl]-6-ethynyloxan-2-yl]methyl acetate

[(2S,3R,4S,5R,6R)-4,5-diacetyloxy-3-[4-[(2R,3R,4S,5R,6S)-3,4-bis(methoxymethoxy)-6-(methoxymethoxymethyl)-5-(2-trimethylgermylethynyl)oxan-2-yl]buta-1,3-diynyl]-6-ethynyloxan-2-yl]methyl acetate (PubChem CID 23257290) has the molecular formula C35H48GeO14 and a molecular weight of 765.36 g/mol. Its IUPAC name is [(2S,3R,4S,5R,6R)-4,5-diacetyloxy-3-[4-[(2R,3R,4S,5R,6S)-3,4-bis(methoxymethoxy)-6-(methoxymethoxymethyl)-5-(2-trimethylgermylethynyl)oxan-2-yl]buta-1,3-diynyl]-6-ethynyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,3R,4S,5R,6R)-4,5-diacetyloxy-3-[4-[(2R,3R,4S,5R,6S)-3,4-bis(methoxymethoxy)-6-(methoxymethoxymethyl)-5-(2-trimethylgermylethynyl)oxan-2-yl]buta-1,3-diynyl]-6-ethynyloxan-2-yl]methyl acetate
PubChem CID23257290
Molecular FormulaC35H48GeO14
Molecular Weight765.36 g/mol
Exact Mass766.23
IUPAC Name[(2S,3R,4S,5R,6R)-4,5-diacetyloxy-3-[4-[(2R,3R,4S,5R,6S)-3,4-bis(methoxymethoxy)-6-(methoxymethoxymethyl)-5-(2-trimethylgermylethynyl)oxan-2-yl]buta-1,3-diynyl]-6-ethynyloxan-2-yl]methyl acetate
SMILESC#C[C@H]1O[C@H](COC(C)=O)[C@@H](C#CC#C[C@H]2O[C@H](COCOC)[C@@H](C#C[Ge](C)(C)C)[C@H](OCOC)[C@H]2OCOC)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C35H48GeO14/c1-11-28-35(48-25(4)39)33(47-24(3)38)26(31(49-28)19-44-23(2)37)14-12-13-15-29-34(46-22-42-10)32(45-21-41-9)27(16-17-36(5,6)7)30(50-29)18-43-20-40-8/h1,26-35H,18-22H2,2-10H3/t26-,27-,28-,29-,30-,31-,32+,33+,34+,35+/m1/s1
InChIKeyRDZRKCMXGGAPSV-SWAWESQSSA-N
XLogP1.30
TPSA152.74 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.36
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [(2S,3R,4S,5R,6R)-4,5-diacetyloxy-3-[4-[(2R,3R,4S,5R,6S)-3,4-bis(methoxymethoxy)-6-(methoxymethoxymethyl)-5-(2-trimethylgermylethynyl)oxan-2-yl]buta-1,3-diynyl]-6-ethynyloxan-2-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R,6R)-4,5-diacetyloxy-3-[4-[(2R,3R,4S,5R,6S)-3,4-bis(methoxymethoxy)-6-(methoxymethoxymethyl)-5-(2-trimethylgermylethynyl)oxan-2-yl]buta-1,3-diynyl]-6-ethynyloxan-2-yl]methyl acetate?
The IUPAC name of [(2S,3R,4S,5R,6R)-4,5-diacetyloxy-3-[4-[(2R,3R,4S,5R,6S)-3,4-bis(methoxymethoxy)-6-(methoxymethoxymethyl)-5-(2-trimethylgermylethynyl)oxan-2-yl]buta-1,3-diynyl]-6-ethynyloxan-2-yl]methyl acetate (CID 23257290) is [(2S,3R,4S,5R,6R)-4,5-diacetyloxy-3-[4-[(2R,3R,4S,5R,6S)-3,4-bis(methoxymethoxy)-6-(methoxymethoxymethyl)-5-(2-trimethylgermylethynyl)oxan-2-yl]buta-1,3-diynyl]-6-ethynyloxan-2-yl]methyl acetate.
What is the SMILES notation for [(2S,3R,4S,5R,6R)-4,5-diacetyloxy-3-[4-[(2R,3R,4S,5R,6S)-3,4-bis(methoxymethoxy)-6-(methoxymethoxymethyl)-5-(2-trimethylgermylethynyl)oxan-2-yl]buta-1,3-diynyl]-6-ethynyloxan-2-yl]methyl acetate?
The canonical SMILES for [(2S,3R,4S,5R,6R)-4,5-diacetyloxy-3-[4-[(2R,3R,4S,5R,6S)-3,4-bis(methoxymethoxy)-6-(methoxymethoxymethyl)-5-(2-trimethylgermylethynyl)oxan-2-yl]buta-1,3-diynyl]-6-ethynyloxan-2-yl]methyl acetate is C#C[C@H]1O[C@H](COC(C)=O)[C@@H](C#CC#C[C@H]2O[C@H](COCOC)[C@@H](C#C[Ge](C)(C)C)[C@H](OCOC)[C@H]2OCOC)[C@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2S,3R,4S,5R,6R)-4,5-diacetyloxy-3-[4-[(2R,3R,4S,5R,6S)-3,4-bis(methoxymethoxy)-6-(methoxymethoxymethyl)-5-(2-trimethylgermylethynyl)oxan-2-yl]buta-1,3-diynyl]-6-ethynyloxan-2-yl]methyl acetate?
The InChIKey is RDZRKCMXGGAPSV-SWAWESQSSA-N. The full InChI is InChI=1S/C35H48GeO14/c1-11-28-35(48-25(4)39)33(47-24(3)38)26(31(49-28)19-44-23(2)37)14-12-13-15-29-34(46-22-42-10)32(45-21-41-9)27(16-17-36(5,6)7)30(50-29)18-43-20-40-8/h1,26-35H,18-22H2,2-10H3/t26-,27-,28-,29-,30-,31-,32+,33+,34+,35+/m1/s1.
What are the key properties of [(2S,3R,4S,5R,6R)-4,5-diacetyloxy-3-[4-[(2R,3R,4S,5R,6S)-3,4-bis(methoxymethoxy)-6-(methoxymethoxymethyl)-5-(2-trimethylgermylethynyl)oxan-2-yl]buta-1,3-diynyl]-6-ethynyloxan-2-yl]methyl acetate?
[(2S,3R,4S,5R,6R)-4,5-diacetyloxy-3-[4-[(2R,3R,4S,5R,6S)-3,4-bis(methoxymethoxy)-6-(methoxymethoxymethyl)-5-(2-trimethylgermylethynyl)oxan-2-yl]buta-1,3-diynyl]-6-ethynyloxan-2-yl]methyl acetate has a molecular weight of 765.36 g/mol, XLogP of 1.30, 14 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5R,6R)-4,5-diacetyloxy-3-[4-[(2R,3R,4S,5R,6S)-3,4-bis(methoxymethoxy)-6-(methoxymethoxymethyl)-5-(2-trimethylgermylethynyl)oxan-2-yl]buta-1,3-diynyl]-6-ethynyloxan-2-yl]methyl acetate is sourced from PubChem (CID 23257290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).