[(2R,3S,4S,5R,6S,7S)-1-[2-[(2R,3S)-4-[(2S,6R)-6-[(E,2S)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methylhex-4-enyl]-3,6-dihydro-2H-pyran-2-yl]-3-methoxybutan-2-yl]-1,3-dithian-2-yl]-6-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-9-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-3,5,7-trimethylnonan-4-yl] benzoate

C65H118O10S2Si3 — CID 134936366

IUPAC[(2R,3S,4S,5R,6S,7S)-1-[2-[(2R,3S)-4-[(2S,6R)-6-[(E,2S)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methylhex-4-enyl]-3,6-dihydro-2H-pyran-2-yl]-3-methoxybutan-2-yl]-1,3-dithian-2-yl]-6-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-9-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-3,5,7-trimethylnonan-4-yl] benzoate
SMILESCO[C@H]1C[C@H](CC[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H](OC(=O)c2ccccc2)[C@@H](C)[C@H](O)CC2([C@H](C)[C@H](C[C@@H]3CC=C[C@@H](C[C@H](C/C=C(\C)CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O3)OC)SCCCS2)O[C@@H](C)C1
InChIInChI=1S/C65H118O10S2Si3/c1-45(44-70-78(18,19)62(7,8)9)33-35-55(74-79(20,21)63(10,11)12)40-52-31-27-32-53(72-52)42-58(69-17)50(6)65(76-37-28-38-77-65)43-57(66)48(4)60(73-61(67)51-29-25-24-26-30-51)49(5)59(75-80(22,23)64(13,14)15)46(2)34-36-54-41-56(68-16)39-47(3)71-54/h24-27,29-31,33,46-50,52-60,66H,28,32,34-44H2,1-23H3/b45-33+/t46-,47-,48-,49-,50+,52-,53-,54-,55-,56+,57+,58-,59-,60-/m0/s1
InChIKeyPAQNXIRWXQABEO-WYHMTAMUSA-N
MW1208.04 g/mol
LogP17.08
Rot. Bonds29

About [(2R,3S,4S,5R,6S,7S)-1-[2-[(2R,3S)-4-[(2S,6R)-6-[(E,2S)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methylhex-4-enyl]-3,6-dihydro-2H-pyran-2-yl]-3-methoxybutan-2-yl]-1,3-dithian-2-yl]-6-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-9-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-3,5,7-trimethylnonan-4-yl] benzoate

[(2R,3S,4S,5R,6S,7S)-1-[2-[(2R,3S)-4-[(2S,6R)-6-[(E,2S)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methylhex-4-enyl]-3,6-dihydro-2H-pyran-2-yl]-3-methoxybutan-2-yl]-1,3-dithian-2-yl]-6-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-9-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-3,5,7-trimethylnonan-4-yl] benzoate (PubChem CID 134936366) has the molecular formula C65H118O10S2Si3 and a molecular weight of 1208.04 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S,7S)-1-[2-[(2R,3S)-4-[(2S,6R)-6-[(E,2S)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methylhex-4-enyl]-3,6-dihydro-2H-pyran-2-yl]-3-methoxybutan-2-yl]-1,3-dithian-2-yl]-6-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-9-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-3,5,7-trimethylnonan-4-yl] benzoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6S,7S)-1-[2-[(2R,3S)-4-[(2S,6R)-6-[(E,2S)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methylhex-4-enyl]-3,6-dihydro-2H-pyran-2-yl]-3-methoxybutan-2-yl]-1,3-dithian-2-yl]-6-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-9-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-3,5,7-trimethylnonan-4-yl] benzoate
PubChem CID134936366
Molecular FormulaC65H118O10S2Si3
Molecular Weight1208.04 g/mol
Exact Mass1206.75
IUPAC Name[(2R,3S,4S,5R,6S,7S)-1-[2-[(2R,3S)-4-[(2S,6R)-6-[(E,2S)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methylhex-4-enyl]-3,6-dihydro-2H-pyran-2-yl]-3-methoxybutan-2-yl]-1,3-dithian-2-yl]-6-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-9-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-3,5,7-trimethylnonan-4-yl] benzoate
SMILESCO[C@H]1C[C@H](CC[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H](OC(=O)c2ccccc2)[C@@H](C)[C@H](O)CC2([C@H](C)[C@H](C[C@@H]3CC=C[C@@H](C[C@H](C/C=C(\C)CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O3)OC)SCCCS2)O[C@@H](C)C1
InChIInChI=1S/C65H118O10S2Si3/c1-45(44-70-78(18,19)62(7,8)9)33-35-55(74-79(20,21)63(10,11)12)40-52-31-27-32-53(72-52)42-58(69-17)50(6)65(76-37-28-38-77-65)43-57(66)48(4)60(73-61(67)51-29-25-24-26-30-51)49(5)59(75-80(22,23)64(13,14)15)46(2)34-36-54-41-56(68-16)39-47(3)71-54/h24-27,29-31,33,46-50,52-60,66H,28,32,34-44H2,1-23H3/b45-33+/t46-,47-,48-,49-,50+,52-,53-,54-,55-,56+,57+,58-,59-,60-/m0/s1
InChIKeyPAQNXIRWXQABEO-WYHMTAMUSA-N
XLogP17.08
TPSA111.14 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds29
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001208.04
LogP ≤ 517.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(2R,3S,4S,5R,6S,7S)-1-[2-[(2R,3S)-4-[(2S,6R)-6-[(E,2S)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methylhex-4-enyl]-3,6-dihydro-2H-pyran-2-yl]-3-methoxybutan-2-yl]-1,3-dithian-2-yl]-6-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-9-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-3,5,7-trimethylnonan-4-yl] benzoate with MolForge

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Related Compounds

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[(4S,6S,8R,10R)-10-hydroxy-11-[2-[(Z)-4-hydroxybut-2-enyl]-1,3-dithian-2-yl]-6-methoxy-8-methylundecan-4-yl] benzoate
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Bz(-2)[Bn(-3)][Bn(-4)][TBDMS(-6)]Man(a)-SEt
CID 12085670

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S,7S)-1-[2-[(2R,3S)-4-[(2S,6R)-6-[(E,2S)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methylhex-4-enyl]-3,6-dihydro-2H-pyran-2-yl]-3-methoxybutan-2-yl]-1,3-dithian-2-yl]-6-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-9-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-3,5,7-trimethylnonan-4-yl] benzoate?
The IUPAC name of [(2R,3S,4S,5R,6S,7S)-1-[2-[(2R,3S)-4-[(2S,6R)-6-[(E,2S)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methylhex-4-enyl]-3,6-dihydro-2H-pyran-2-yl]-3-methoxybutan-2-yl]-1,3-dithian-2-yl]-6-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-9-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-3,5,7-trimethylnonan-4-yl] benzoate (CID 134936366) is [(2R,3S,4S,5R,6S,7S)-1-[2-[(2R,3S)-4-[(2S,6R)-6-[(E,2S)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methylhex-4-enyl]-3,6-dihydro-2H-pyran-2-yl]-3-methoxybutan-2-yl]-1,3-dithian-2-yl]-6-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-9-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-3,5,7-trimethylnonan-4-yl] benzoate.
What is the SMILES notation for [(2R,3S,4S,5R,6S,7S)-1-[2-[(2R,3S)-4-[(2S,6R)-6-[(E,2S)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methylhex-4-enyl]-3,6-dihydro-2H-pyran-2-yl]-3-methoxybutan-2-yl]-1,3-dithian-2-yl]-6-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-9-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-3,5,7-trimethylnonan-4-yl] benzoate?
The canonical SMILES for [(2R,3S,4S,5R,6S,7S)-1-[2-[(2R,3S)-4-[(2S,6R)-6-[(E,2S)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methylhex-4-enyl]-3,6-dihydro-2H-pyran-2-yl]-3-methoxybutan-2-yl]-1,3-dithian-2-yl]-6-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-9-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-3,5,7-trimethylnonan-4-yl] benzoate is CO[C@H]1C[C@H](CC[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H](OC(=O)c2ccccc2)[C@@H](C)[C@H](O)CC2([C@H](C)[C@H](C[C@@H]3CC=C[C@@H](C[C@H](C/C=C(\C)CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O3)OC)SCCCS2)O[C@@H](C)C1.
What is the InChIKey of [(2R,3S,4S,5R,6S,7S)-1-[2-[(2R,3S)-4-[(2S,6R)-6-[(E,2S)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methylhex-4-enyl]-3,6-dihydro-2H-pyran-2-yl]-3-methoxybutan-2-yl]-1,3-dithian-2-yl]-6-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-9-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-3,5,7-trimethylnonan-4-yl] benzoate?
The InChIKey is PAQNXIRWXQABEO-WYHMTAMUSA-N. The full InChI is InChI=1S/C65H118O10S2Si3/c1-45(44-70-78(18,19)62(7,8)9)33-35-55(74-79(20,21)63(10,11)12)40-52-31-27-32-53(72-52)42-58(69-17)50(6)65(76-37-28-38-77-65)43-57(66)48(4)60(73-61(67)51-29-25-24-26-30-51)49(5)59(75-80(22,23)64(13,14)15)46(2)34-36-54-41-56(68-16)39-47(3)71-54/h24-27,29-31,33,46-50,52-60,66H,28,32,34-44H2,1-23H3/b45-33+/t46-,47-,48-,49-,50+,52-,53-,54-,55-,56+,57+,58-,59-,60-/m0/s1.
What are the key properties of [(2R,3S,4S,5R,6S,7S)-1-[2-[(2R,3S)-4-[(2S,6R)-6-[(E,2S)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methylhex-4-enyl]-3,6-dihydro-2H-pyran-2-yl]-3-methoxybutan-2-yl]-1,3-dithian-2-yl]-6-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-9-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-3,5,7-trimethylnonan-4-yl] benzoate?
[(2R,3S,4S,5R,6S,7S)-1-[2-[(2R,3S)-4-[(2S,6R)-6-[(E,2S)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methylhex-4-enyl]-3,6-dihydro-2H-pyran-2-yl]-3-methoxybutan-2-yl]-1,3-dithian-2-yl]-6-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-9-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-3,5,7-trimethylnonan-4-yl] benzoate has a molecular weight of 1208.04 g/mol, XLogP of 17.08, 29 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6S,7S)-1-[2-[(2R,3S)-4-[(2S,6R)-6-[(E,2S)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methylhex-4-enyl]-3,6-dihydro-2H-pyran-2-yl]-3-methoxybutan-2-yl]-1,3-dithian-2-yl]-6-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-9-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-3,5,7-trimethylnonan-4-yl] benzoate is sourced from PubChem (CID 134936366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).