[(2R,6E,8E)-6-(benzenesulfonyl)-9-[(4R,6S)-6-[(2Z,4E)-6-[tert-butyl(dimethyl)silyl]oxyhexa-2,4-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]nona-6,8-dien-2-yl]oxy-tri(propan-2-yl)silane

C42H72O6SSi2 — CID 101161744

IUPAC[(2R,6E,8E)-6-(benzenesulfonyl)-9-[(4R,6S)-6-[(2Z,4E)-6-[tert-butyl(dimethyl)silyl]oxyhexa-2,4-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]nona-6,8-dien-2-yl]oxy-tri(propan-2-yl)silane
SMILESCC(C)[Si](O[C@H](C)CCC/C(=C\C=C\[C@H]1C[C@H](C/C=C\C=C\CO[Si](C)(C)C(C)(C)C)OC(C)(C)O1)S(=O)(=O)c1ccccc1)(C(C)C)C(C)C
InChIInChI=1S/C42H72O6SSi2/c1-33(2)51(34(3)4,35(5)6)48-36(7)24-22-29-40(49(43,44)39-27-19-17-20-28-39)30-23-26-38-32-37(46-42(11,12)47-38)25-18-15-16-21-31-45-50(13,14)41(8,9)10/h15-21,23,26-28,30,33-38H,22,24-25,29,31-32H2,1-14H3/b18-15-,21-16+,26-23+,40-30+/t36-,37+,38+/m1/s1
InChIKeyJVKPJBCUYMNSFB-YZLIDDSWSA-N
MW761.27 g/mol
LogP12.09
Rot. Bonds19

About [(2R,6E,8E)-6-(benzenesulfonyl)-9-[(4R,6S)-6-[(2Z,4E)-6-[tert-butyl(dimethyl)silyl]oxyhexa-2,4-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]nona-6,8-dien-2-yl]oxy-tri(propan-2-yl)silane

[(2R,6E,8E)-6-(benzenesulfonyl)-9-[(4R,6S)-6-[(2Z,4E)-6-[tert-butyl(dimethyl)silyl]oxyhexa-2,4-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]nona-6,8-dien-2-yl]oxy-tri(propan-2-yl)silane (PubChem CID 101161744) has the molecular formula C42H72O6SSi2 and a molecular weight of 761.27 g/mol. Its IUPAC name is [(2R,6E,8E)-6-(benzenesulfonyl)-9-[(4R,6S)-6-[(2Z,4E)-6-[tert-butyl(dimethyl)silyl]oxyhexa-2,4-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]nona-6,8-dien-2-yl]oxy-tri(propan-2-yl)silane.

Molecular Properties

Compound Name[(2R,6E,8E)-6-(benzenesulfonyl)-9-[(4R,6S)-6-[(2Z,4E)-6-[tert-butyl(dimethyl)silyl]oxyhexa-2,4-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]nona-6,8-dien-2-yl]oxy-tri(propan-2-yl)silane
PubChem CID101161744
Molecular FormulaC42H72O6SSi2
Molecular Weight761.27 g/mol
Exact Mass760.46
IUPAC Name[(2R,6E,8E)-6-(benzenesulfonyl)-9-[(4R,6S)-6-[(2Z,4E)-6-[tert-butyl(dimethyl)silyl]oxyhexa-2,4-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]nona-6,8-dien-2-yl]oxy-tri(propan-2-yl)silane
SMILESCC(C)[Si](O[C@H](C)CCC/C(=C\C=C\[C@H]1C[C@H](C/C=C\C=C\CO[Si](C)(C)C(C)(C)C)OC(C)(C)O1)S(=O)(=O)c1ccccc1)(C(C)C)C(C)C
InChIInChI=1S/C42H72O6SSi2/c1-33(2)51(34(3)4,35(5)6)48-36(7)24-22-29-40(49(43,44)39-27-19-17-20-28-39)30-23-26-38-32-37(46-42(11,12)47-38)25-18-15-16-21-31-45-50(13,14)41(8,9)10/h15-21,23,26-28,30,33-38H,22,24-25,29,31-32H2,1-14H3/b18-15-,21-16+,26-23+,40-30+/t36-,37+,38+/m1/s1
InChIKeyJVKPJBCUYMNSFB-YZLIDDSWSA-N
XLogP12.09
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.27
LogP ≤ 512.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,6E,8E)-6-(benzenesulfonyl)-9-[(4R,6S)-6-[(2Z,4E)-6-[tert-butyl(dimethyl)silyl]oxyhexa-2,4-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]nona-6,8-dien-2-yl]oxy-tri(propan-2-yl)silane?
The IUPAC name of [(2R,6E,8E)-6-(benzenesulfonyl)-9-[(4R,6S)-6-[(2Z,4E)-6-[tert-butyl(dimethyl)silyl]oxyhexa-2,4-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]nona-6,8-dien-2-yl]oxy-tri(propan-2-yl)silane (CID 101161744) is [(2R,6E,8E)-6-(benzenesulfonyl)-9-[(4R,6S)-6-[(2Z,4E)-6-[tert-butyl(dimethyl)silyl]oxyhexa-2,4-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]nona-6,8-dien-2-yl]oxy-tri(propan-2-yl)silane.
What is the SMILES notation for [(2R,6E,8E)-6-(benzenesulfonyl)-9-[(4R,6S)-6-[(2Z,4E)-6-[tert-butyl(dimethyl)silyl]oxyhexa-2,4-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]nona-6,8-dien-2-yl]oxy-tri(propan-2-yl)silane?
The canonical SMILES for [(2R,6E,8E)-6-(benzenesulfonyl)-9-[(4R,6S)-6-[(2Z,4E)-6-[tert-butyl(dimethyl)silyl]oxyhexa-2,4-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]nona-6,8-dien-2-yl]oxy-tri(propan-2-yl)silane is CC(C)[Si](O[C@H](C)CCC/C(=C\C=C\[C@H]1C[C@H](C/C=C\C=C\CO[Si](C)(C)C(C)(C)C)OC(C)(C)O1)S(=O)(=O)c1ccccc1)(C(C)C)C(C)C.
What is the InChIKey of [(2R,6E,8E)-6-(benzenesulfonyl)-9-[(4R,6S)-6-[(2Z,4E)-6-[tert-butyl(dimethyl)silyl]oxyhexa-2,4-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]nona-6,8-dien-2-yl]oxy-tri(propan-2-yl)silane?
The InChIKey is JVKPJBCUYMNSFB-YZLIDDSWSA-N. The full InChI is InChI=1S/C42H72O6SSi2/c1-33(2)51(34(3)4,35(5)6)48-36(7)24-22-29-40(49(43,44)39-27-19-17-20-28-39)30-23-26-38-32-37(46-42(11,12)47-38)25-18-15-16-21-31-45-50(13,14)41(8,9)10/h15-21,23,26-28,30,33-38H,22,24-25,29,31-32H2,1-14H3/b18-15-,21-16+,26-23+,40-30+/t36-,37+,38+/m1/s1.
What are the key properties of [(2R,6E,8E)-6-(benzenesulfonyl)-9-[(4R,6S)-6-[(2Z,4E)-6-[tert-butyl(dimethyl)silyl]oxyhexa-2,4-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]nona-6,8-dien-2-yl]oxy-tri(propan-2-yl)silane?
[(2R,6E,8E)-6-(benzenesulfonyl)-9-[(4R,6S)-6-[(2Z,4E)-6-[tert-butyl(dimethyl)silyl]oxyhexa-2,4-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]nona-6,8-dien-2-yl]oxy-tri(propan-2-yl)silane has a molecular weight of 761.27 g/mol, XLogP of 12.09, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,6E,8E)-6-(benzenesulfonyl)-9-[(4R,6S)-6-[(2Z,4E)-6-[tert-butyl(dimethyl)silyl]oxyhexa-2,4-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]nona-6,8-dien-2-yl]oxy-tri(propan-2-yl)silane is sourced from PubChem (CID 101161744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).