(2S,7S,8R,9S,12R)-4-(benzenesulfonyl)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[(4S,6R)-2,2-ditert-butyl-6-methyl-1,3,2-dioxasilinan-4-yl]-8-methyltetradecan-5-ol

C52H104O8SSi4 — CID 10876806

IUPAC(2S,7S,8R,9S,12R)-4-(benzenesulfonyl)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[(4S,6R)-2,2-ditert-butyl-6-methyl-1,3,2-dioxasilinan-4-yl]-8-methyltetradecan-5-ol
SMILESCC[C@H](CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H](CC(O)C(C[C@H](C)[C@@H]1C[C@@H](C)O[Si](C(C)(C)C)(C(C)(C)C)O1)S(=O)(=O)c1ccccc1)O[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C52H104O8SSi4/c1-26-41(37-56-62(20,21)48(5,6)7)32-33-44(58-63(22,23)49(8,9)10)40(4)46(59-64(24,25)50(11,12)13)36-43(53)47(61(54,55)42-30-28-27-29-31-42)34-38(2)45-35-39(3)57-65(60-45,51(14,15)16)52(17,18)19/h27-31,38-41,43-47,53H,26,32-37H2,1-25H3/t38-,39+,40+,41+,43?,44-,45-,46-,47?/m0/s1
InChIKeyPRSSZXMYSOZAAL-YVVCNHMCSA-N
MW1001.81 g/mol
LogP15.09
Rot. Bonds21

About (2S,7S,8R,9S,12R)-4-(benzenesulfonyl)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[(4S,6R)-2,2-ditert-butyl-6-methyl-1,3,2-dioxasilinan-4-yl]-8-methyltetradecan-5-ol

(2S,7S,8R,9S,12R)-4-(benzenesulfonyl)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[(4S,6R)-2,2-ditert-butyl-6-methyl-1,3,2-dioxasilinan-4-yl]-8-methyltetradecan-5-ol (PubChem CID 10876806) has the molecular formula C52H104O8SSi4 and a molecular weight of 1001.81 g/mol. Its IUPAC name is (2S,7S,8R,9S,12R)-4-(benzenesulfonyl)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[(4S,6R)-2,2-ditert-butyl-6-methyl-1,3,2-dioxasilinan-4-yl]-8-methyltetradecan-5-ol.

Molecular Properties

Compound Name(2S,7S,8R,9S,12R)-4-(benzenesulfonyl)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[(4S,6R)-2,2-ditert-butyl-6-methyl-1,3,2-dioxasilinan-4-yl]-8-methyltetradecan-5-ol
PubChem CID10876806
Molecular FormulaC52H104O8SSi4
Molecular Weight1001.81 g/mol
Exact Mass1000.65
IUPAC Name(2S,7S,8R,9S,12R)-4-(benzenesulfonyl)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[(4S,6R)-2,2-ditert-butyl-6-methyl-1,3,2-dioxasilinan-4-yl]-8-methyltetradecan-5-ol
SMILESCC[C@H](CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H](CC(O)C(C[C@H](C)[C@@H]1C[C@@H](C)O[Si](C(C)(C)C)(C(C)(C)C)O1)S(=O)(=O)c1ccccc1)O[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C52H104O8SSi4/c1-26-41(37-56-62(20,21)48(5,6)7)32-33-44(58-63(22,23)49(8,9)10)40(4)46(59-64(24,25)50(11,12)13)36-43(53)47(61(54,55)42-30-28-27-29-31-42)34-38(2)45-35-39(3)57-65(60-45,51(14,15)16)52(17,18)19/h27-31,38-41,43-47,53H,26,32-37H2,1-25H3/t38-,39+,40+,41+,43?,44-,45-,46-,47?/m0/s1
InChIKeyPRSSZXMYSOZAAL-YVVCNHMCSA-N
XLogP15.09
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001001.81
LogP ≤ 515.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S,7S,8R,9S,12R)-4-(benzenesulfonyl)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[(4S,6R)-2,2-ditert-butyl-6-methyl-1,3,2-dioxasilinan-4-yl]-8-methyltetradecan-5-ol with MolForge

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Related Compounds

(2R,3R,4S,6S,7S)-4,6,8-tris[[tert-butyl(dimethyl)silyl]oxy]-3,7-dimethyloctan-2-ol
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CID 134940080
(2S,5R)-4-(benzenesulfonyl)-2,5-bis[(4S,5S)-5-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]hexan-3-ol
CID 10898068
[(2S,6S)-5-(benzenesulfonyl)-2,6-dimethyl-8-phenylmethoxyoctoxy]-tert-butyl-dimethylsilane
CID 11027712
2-(benzenesulfonyl)pentan-3-ol
CID 62918399
(6R)-1-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]-6-methylpiperidin-2-one
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(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylpentan-2-ol
CID 67144308
ethyl (4S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-phenylpentanoate
CID 102382083
3-(benzenesulfonyl)heptan-4-ol
CID 62918058
(2R,3S)-3-(benzenesulfonyl)-5-methylhexan-2-ol
CID 100987335
ethyl (4R,7S,8S)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-4,8-dimethylnonanoate
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CID 122220290

Frequently Asked Questions

What is the IUPAC name of (2S,7S,8R,9S,12R)-4-(benzenesulfonyl)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[(4S,6R)-2,2-ditert-butyl-6-methyl-1,3,2-dioxasilinan-4-yl]-8-methyltetradecan-5-ol?
The IUPAC name of (2S,7S,8R,9S,12R)-4-(benzenesulfonyl)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[(4S,6R)-2,2-ditert-butyl-6-methyl-1,3,2-dioxasilinan-4-yl]-8-methyltetradecan-5-ol (CID 10876806) is (2S,7S,8R,9S,12R)-4-(benzenesulfonyl)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[(4S,6R)-2,2-ditert-butyl-6-methyl-1,3,2-dioxasilinan-4-yl]-8-methyltetradecan-5-ol.
What is the SMILES notation for (2S,7S,8R,9S,12R)-4-(benzenesulfonyl)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[(4S,6R)-2,2-ditert-butyl-6-methyl-1,3,2-dioxasilinan-4-yl]-8-methyltetradecan-5-ol?
The canonical SMILES for (2S,7S,8R,9S,12R)-4-(benzenesulfonyl)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[(4S,6R)-2,2-ditert-butyl-6-methyl-1,3,2-dioxasilinan-4-yl]-8-methyltetradecan-5-ol is CC[C@H](CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H](CC(O)C(C[C@H](C)[C@@H]1C[C@@H](C)O[Si](C(C)(C)C)(C(C)(C)C)O1)S(=O)(=O)c1ccccc1)O[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2S,7S,8R,9S,12R)-4-(benzenesulfonyl)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[(4S,6R)-2,2-ditert-butyl-6-methyl-1,3,2-dioxasilinan-4-yl]-8-methyltetradecan-5-ol?
The InChIKey is PRSSZXMYSOZAAL-YVVCNHMCSA-N. The full InChI is InChI=1S/C52H104O8SSi4/c1-26-41(37-56-62(20,21)48(5,6)7)32-33-44(58-63(22,23)49(8,9)10)40(4)46(59-64(24,25)50(11,12)13)36-43(53)47(61(54,55)42-30-28-27-29-31-42)34-38(2)45-35-39(3)57-65(60-45,51(14,15)16)52(17,18)19/h27-31,38-41,43-47,53H,26,32-37H2,1-25H3/t38-,39+,40+,41+,43?,44-,45-,46-,47?/m0/s1.
What are the key properties of (2S,7S,8R,9S,12R)-4-(benzenesulfonyl)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[(4S,6R)-2,2-ditert-butyl-6-methyl-1,3,2-dioxasilinan-4-yl]-8-methyltetradecan-5-ol?
(2S,7S,8R,9S,12R)-4-(benzenesulfonyl)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[(4S,6R)-2,2-ditert-butyl-6-methyl-1,3,2-dioxasilinan-4-yl]-8-methyltetradecan-5-ol has a molecular weight of 1001.81 g/mol, XLogP of 15.09, 21 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,7S,8R,9S,12R)-4-(benzenesulfonyl)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[(4S,6R)-2,2-ditert-butyl-6-methyl-1,3,2-dioxasilinan-4-yl]-8-methyltetradecan-5-ol is sourced from PubChem (CID 10876806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).