[(3R,4S,6R)-2-[(2R,4R,5R,7R,8S)-1-[tert-butyl(diphenyl)silyl]oxy-4,7-dihydroxy-2,4,6,8-tetramethyldec-9-en-5-yl]oxy-4-(dimethylamino)-6-methyloxan-3-yl] methyl carbonate

C40H63NO8Si — CID 140700051

IUPAC[(3R,4S,6R)-2-[(2R,4R,5R,7R,8S)-1-[tert-butyl(diphenyl)silyl]oxy-4,7-dihydroxy-2,4,6,8-tetramethyldec-9-en-5-yl]oxy-4-(dimethylamino)-6-methyloxan-3-yl] methyl carbonate
SMILESC=C[C@H](C)[C@@H](O)C(C)[C@@H](OC1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(=O)OC)[C@](C)(O)C[C@@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C40H63NO8Si/c1-13-28(3)34(42)30(5)36(49-37-35(48-38(43)45-12)33(41(10)11)24-29(4)47-37)40(9,44)25-27(2)26-46-50(39(6,7)8,31-20-16-14-17-21-31)32-22-18-15-19-23-32/h13-23,27-30,33-37,42,44H,1,24-26H2,2-12H3/t27-,28+,29-,30?,33+,34-,35-,36-,37?,40-/m1/s1
InChIKeyAVXHVUBJBVUWFC-SJGXXADWSA-N
MW714.03 g/mol
LogP5.76
Rot. Bonds16

About [(3R,4S,6R)-2-[(2R,4R,5R,7R,8S)-1-[tert-butyl(diphenyl)silyl]oxy-4,7-dihydroxy-2,4,6,8-tetramethyldec-9-en-5-yl]oxy-4-(dimethylamino)-6-methyloxan-3-yl] methyl carbonate

[(3R,4S,6R)-2-[(2R,4R,5R,7R,8S)-1-[tert-butyl(diphenyl)silyl]oxy-4,7-dihydroxy-2,4,6,8-tetramethyldec-9-en-5-yl]oxy-4-(dimethylamino)-6-methyloxan-3-yl] methyl carbonate (PubChem CID 140700051) has the molecular formula C40H63NO8Si and a molecular weight of 714.03 g/mol. Its IUPAC name is [(3R,4S,6R)-2-[(2R,4R,5R,7R,8S)-1-[tert-butyl(diphenyl)silyl]oxy-4,7-dihydroxy-2,4,6,8-tetramethyldec-9-en-5-yl]oxy-4-(dimethylamino)-6-methyloxan-3-yl] methyl carbonate.

Molecular Properties

Compound Name[(3R,4S,6R)-2-[(2R,4R,5R,7R,8S)-1-[tert-butyl(diphenyl)silyl]oxy-4,7-dihydroxy-2,4,6,8-tetramethyldec-9-en-5-yl]oxy-4-(dimethylamino)-6-methyloxan-3-yl] methyl carbonate
PubChem CID140700051
Molecular FormulaC40H63NO8Si
Molecular Weight714.03 g/mol
Exact Mass713.43
IUPAC Name[(3R,4S,6R)-2-[(2R,4R,5R,7R,8S)-1-[tert-butyl(diphenyl)silyl]oxy-4,7-dihydroxy-2,4,6,8-tetramethyldec-9-en-5-yl]oxy-4-(dimethylamino)-6-methyloxan-3-yl] methyl carbonate
SMILESC=C[C@H](C)[C@@H](O)C(C)[C@@H](OC1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(=O)OC)[C@](C)(O)C[C@@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C40H63NO8Si/c1-13-28(3)34(42)30(5)36(49-37-35(48-38(43)45-12)33(41(10)11)24-29(4)47-37)40(9,44)25-27(2)26-46-50(39(6,7)8,31-20-16-14-17-21-31)32-22-18-15-19-23-32/h13-23,27-30,33-37,42,44H,1,24-26H2,2-12H3/t27-,28+,29-,30?,33+,34-,35-,36-,37?,40-/m1/s1
InChIKeyAVXHVUBJBVUWFC-SJGXXADWSA-N
XLogP5.76
TPSA106.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.03
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(3R,4S,6R)-2-[(2R,4R,5R,7R,8S)-1-[tert-butyl(diphenyl)silyl]oxy-4,7-dihydroxy-2,4,6,8-tetramethyldec-9-en-5-yl]oxy-4-(dimethylamino)-6-methyloxan-3-yl] methyl carbonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S,6R)-2-[(2R,4R,5R,7R,8S)-1-[tert-butyl(diphenyl)silyl]oxy-4,7-dihydroxy-2,4,6,8-tetramethyldec-9-en-5-yl]oxy-4-(dimethylamino)-6-methyloxan-3-yl] methyl carbonate?
The IUPAC name of [(3R,4S,6R)-2-[(2R,4R,5R,7R,8S)-1-[tert-butyl(diphenyl)silyl]oxy-4,7-dihydroxy-2,4,6,8-tetramethyldec-9-en-5-yl]oxy-4-(dimethylamino)-6-methyloxan-3-yl] methyl carbonate (CID 140700051) is [(3R,4S,6R)-2-[(2R,4R,5R,7R,8S)-1-[tert-butyl(diphenyl)silyl]oxy-4,7-dihydroxy-2,4,6,8-tetramethyldec-9-en-5-yl]oxy-4-(dimethylamino)-6-methyloxan-3-yl] methyl carbonate.
What is the SMILES notation for [(3R,4S,6R)-2-[(2R,4R,5R,7R,8S)-1-[tert-butyl(diphenyl)silyl]oxy-4,7-dihydroxy-2,4,6,8-tetramethyldec-9-en-5-yl]oxy-4-(dimethylamino)-6-methyloxan-3-yl] methyl carbonate?
The canonical SMILES for [(3R,4S,6R)-2-[(2R,4R,5R,7R,8S)-1-[tert-butyl(diphenyl)silyl]oxy-4,7-dihydroxy-2,4,6,8-tetramethyldec-9-en-5-yl]oxy-4-(dimethylamino)-6-methyloxan-3-yl] methyl carbonate is C=C[C@H](C)[C@@H](O)C(C)[C@@H](OC1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(=O)OC)[C@](C)(O)C[C@@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of [(3R,4S,6R)-2-[(2R,4R,5R,7R,8S)-1-[tert-butyl(diphenyl)silyl]oxy-4,7-dihydroxy-2,4,6,8-tetramethyldec-9-en-5-yl]oxy-4-(dimethylamino)-6-methyloxan-3-yl] methyl carbonate?
The InChIKey is AVXHVUBJBVUWFC-SJGXXADWSA-N. The full InChI is InChI=1S/C40H63NO8Si/c1-13-28(3)34(42)30(5)36(49-37-35(48-38(43)45-12)33(41(10)11)24-29(4)47-37)40(9,44)25-27(2)26-46-50(39(6,7)8,31-20-16-14-17-21-31)32-22-18-15-19-23-32/h13-23,27-30,33-37,42,44H,1,24-26H2,2-12H3/t27-,28+,29-,30?,33+,34-,35-,36-,37?,40-/m1/s1.
What are the key properties of [(3R,4S,6R)-2-[(2R,4R,5R,7R,8S)-1-[tert-butyl(diphenyl)silyl]oxy-4,7-dihydroxy-2,4,6,8-tetramethyldec-9-en-5-yl]oxy-4-(dimethylamino)-6-methyloxan-3-yl] methyl carbonate?
[(3R,4S,6R)-2-[(2R,4R,5R,7R,8S)-1-[tert-butyl(diphenyl)silyl]oxy-4,7-dihydroxy-2,4,6,8-tetramethyldec-9-en-5-yl]oxy-4-(dimethylamino)-6-methyloxan-3-yl] methyl carbonate has a molecular weight of 714.03 g/mol, XLogP of 5.76, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,6R)-2-[(2R,4R,5R,7R,8S)-1-[tert-butyl(diphenyl)silyl]oxy-4,7-dihydroxy-2,4,6,8-tetramethyldec-9-en-5-yl]oxy-4-(dimethylamino)-6-methyloxan-3-yl] methyl carbonate is sourced from PubChem (CID 140700051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).