(6S,7S,10E)-1,6,7-tris[tri(propan-2-yl)silyloxy]-4,5,8,9-tetradehydro-1,2,6,7-tetrahydrocyclopenta[9]annulen-2-ol

C39H70O4Si3 — CID 134977613

IUPAC(6S,7S,10E)-1,6,7-tris[tri(propan-2-yl)silyloxy]-4,5,8,9-tetradehydro-1,2,6,7-tetrahydrocyclopenta[9]annulen-2-ol
SMILESCC(C)[Si](OC1/C2=C/C#C[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)C#CC2=CC1O)(C(C)C)C(C)C
InChIInChI=1S/C39H70O4Si3/c1-25(2)44(26(3)4,27(5)6)41-37-21-19-20-35-34(22-23-38(37)42-45(28(7)8,29(9)10)30(11)12)24-36(40)39(35)43-46(31(13)14,32(15)16)33(17)18/h20,24-33,36-40H,1-18H3/b35-20+/t36?,37-,38-,39?/m0/s1
InChIKeyLRHJHIIXZHXSJU-ZKSWTKRSSA-N
MW687.24 g/mol
LogP10.92
Rot. Bonds15

About (6S,7S,10E)-1,6,7-tris[tri(propan-2-yl)silyloxy]-4,5,8,9-tetradehydro-1,2,6,7-tetrahydrocyclopenta[9]annulen-2-ol

(6S,7S,10E)-1,6,7-tris[tri(propan-2-yl)silyloxy]-4,5,8,9-tetradehydro-1,2,6,7-tetrahydrocyclopenta[9]annulen-2-ol (PubChem CID 134977613) has the molecular formula C39H70O4Si3 and a molecular weight of 687.24 g/mol. Its IUPAC name is (6S,7S,10E)-1,6,7-tris[tri(propan-2-yl)silyloxy]-4,5,8,9-tetradehydro-1,2,6,7-tetrahydrocyclopenta[9]annulen-2-ol.

Molecular Properties

Compound Name(6S,7S,10E)-1,6,7-tris[tri(propan-2-yl)silyloxy]-4,5,8,9-tetradehydro-1,2,6,7-tetrahydrocyclopenta[9]annulen-2-ol
PubChem CID134977613
Molecular FormulaC39H70O4Si3
Molecular Weight687.24 g/mol
Exact Mass686.46
IUPAC Name(6S,7S,10E)-1,6,7-tris[tri(propan-2-yl)silyloxy]-4,5,8,9-tetradehydro-1,2,6,7-tetrahydrocyclopenta[9]annulen-2-ol
SMILESCC(C)[Si](OC1/C2=C/C#C[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)C#CC2=CC1O)(C(C)C)C(C)C
InChIInChI=1S/C39H70O4Si3/c1-25(2)44(26(3)4,27(5)6)41-37-21-19-20-35-34(22-23-38(37)42-45(28(7)8,29(9)10)30(11)12)24-36(40)39(35)43-46(31(13)14,32(15)16)33(17)18/h20,24-33,36-40H,1-18H3/b35-20+/t36?,37-,38-,39?/m0/s1
InChIKeyLRHJHIIXZHXSJU-ZKSWTKRSSA-N
XLogP10.92
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.24
LogP ≤ 510.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6S,7S,10E)-1,6,7-tris[tri(propan-2-yl)silyloxy]-4,5,8,9-tetradehydro-1,2,6,7-tetrahydrocyclopenta[9]annulen-2-ol?
The IUPAC name of (6S,7S,10E)-1,6,7-tris[tri(propan-2-yl)silyloxy]-4,5,8,9-tetradehydro-1,2,6,7-tetrahydrocyclopenta[9]annulen-2-ol (CID 134977613) is (6S,7S,10E)-1,6,7-tris[tri(propan-2-yl)silyloxy]-4,5,8,9-tetradehydro-1,2,6,7-tetrahydrocyclopenta[9]annulen-2-ol.
What is the SMILES notation for (6S,7S,10E)-1,6,7-tris[tri(propan-2-yl)silyloxy]-4,5,8,9-tetradehydro-1,2,6,7-tetrahydrocyclopenta[9]annulen-2-ol?
The canonical SMILES for (6S,7S,10E)-1,6,7-tris[tri(propan-2-yl)silyloxy]-4,5,8,9-tetradehydro-1,2,6,7-tetrahydrocyclopenta[9]annulen-2-ol is CC(C)[Si](OC1/C2=C/C#C[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)C#CC2=CC1O)(C(C)C)C(C)C.
What is the InChIKey of (6S,7S,10E)-1,6,7-tris[tri(propan-2-yl)silyloxy]-4,5,8,9-tetradehydro-1,2,6,7-tetrahydrocyclopenta[9]annulen-2-ol?
The InChIKey is LRHJHIIXZHXSJU-ZKSWTKRSSA-N. The full InChI is InChI=1S/C39H70O4Si3/c1-25(2)44(26(3)4,27(5)6)41-37-21-19-20-35-34(22-23-38(37)42-45(28(7)8,29(9)10)30(11)12)24-36(40)39(35)43-46(31(13)14,32(15)16)33(17)18/h20,24-33,36-40H,1-18H3/b35-20+/t36?,37-,38-,39?/m0/s1.
What are the key properties of (6S,7S,10E)-1,6,7-tris[tri(propan-2-yl)silyloxy]-4,5,8,9-tetradehydro-1,2,6,7-tetrahydrocyclopenta[9]annulen-2-ol?
(6S,7S,10E)-1,6,7-tris[tri(propan-2-yl)silyloxy]-4,5,8,9-tetradehydro-1,2,6,7-tetrahydrocyclopenta[9]annulen-2-ol has a molecular weight of 687.24 g/mol, XLogP of 10.92, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7S,10E)-1,6,7-tris[tri(propan-2-yl)silyloxy]-4,5,8,9-tetradehydro-1,2,6,7-tetrahydrocyclopenta[9]annulen-2-ol is sourced from PubChem (CID 134977613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).