(1S,2E,7S,12S)-6,7,12-tris[tri(propan-2-yl)silyloxy]cyclododec-2-en-4,8,10-triyn-1-ol

C39H70O4Si3 — CID 134977614

IUPAC(1S,2E,7S,12S)-6,7,12-tris[tri(propan-2-yl)silyloxy]cyclododec-2-en-4,8,10-triyn-1-ol
SMILESCC(C)[Si](OC1C#C/C=C/[C@H](O)[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)C#CC#C[C@@H]1O[Si](C(C)C)(C(C)C)C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C39H70O4Si3/c1-27(2)44(28(3)4,29(5)6)41-37-24-21-22-26-39(43-46(33(13)14,34(15)16)35(17)18)38(25-20-19-23-36(37)40)42-45(30(7)8,31(9)10)32(11)12/h19,23,27-40H,1-18H3/b23-19+/t36-,37-,38?,39-/m0/s1
InChIKeyQWXOSTGGTIUHHW-KZVRGDCVSA-N
MW687.24 g/mol
LogP10.61
Rot. Bonds15

About (1S,2E,7S,12S)-6,7,12-tris[tri(propan-2-yl)silyloxy]cyclododec-2-en-4,8,10-triyn-1-ol

(1S,2E,7S,12S)-6,7,12-tris[tri(propan-2-yl)silyloxy]cyclododec-2-en-4,8,10-triyn-1-ol (PubChem CID 134977614) has the molecular formula C39H70O4Si3 and a molecular weight of 687.24 g/mol. Its IUPAC name is (1S,2E,7S,12S)-6,7,12-tris[tri(propan-2-yl)silyloxy]cyclododec-2-en-4,8,10-triyn-1-ol.

Molecular Properties

Compound Name(1S,2E,7S,12S)-6,7,12-tris[tri(propan-2-yl)silyloxy]cyclododec-2-en-4,8,10-triyn-1-ol
PubChem CID134977614
Molecular FormulaC39H70O4Si3
Molecular Weight687.24 g/mol
Exact Mass686.46
IUPAC Name(1S,2E,7S,12S)-6,7,12-tris[tri(propan-2-yl)silyloxy]cyclododec-2-en-4,8,10-triyn-1-ol
SMILESCC(C)[Si](OC1C#C/C=C/[C@H](O)[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)C#CC#C[C@@H]1O[Si](C(C)C)(C(C)C)C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C39H70O4Si3/c1-27(2)44(28(3)4,29(5)6)41-37-24-21-22-26-39(43-46(33(13)14,34(15)16)35(17)18)38(25-20-19-23-36(37)40)42-45(30(7)8,31(9)10)32(11)12/h19,23,27-40H,1-18H3/b23-19+/t36-,37-,38?,39-/m0/s1
InChIKeyQWXOSTGGTIUHHW-KZVRGDCVSA-N
XLogP10.61
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 ≤ 510.61
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'}

Analyze (1S,2E,7S,12S)-6,7,12-tris[tri(propan-2-yl)silyloxy]cyclododec-2-en-4,8,10-triyn-1-ol with MolForge

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Launch Full Analysis

Related Compounds

(2Z,4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]hepta-2,6-dien-1-ol
CID 134950412
(2E,4S,5S,6E)-1,8-bis(trimethylsilyl)octa-2,6-diene-4,5-diol
CID 25107473
(E,4R)-8-[tert-butyl(dimethyl)silyl]oxy-7,7-dimethyl-1-trimethylsilyloct-5-en-1-yn-4-ol
CID 25146570
(2E,6S,8Z,11Z)-1-[tert-butyl(dimethyl)silyl]oxytetradeca-2,8,11-trien-4-yn-6-ol
CID 102518304
(E,2S)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]hex-4-en-1-ol
CID 134865662
(4E,6S,8E)-12-[tert-butyl(dimethyl)silyl]oxydodeca-4,8-dien-2,10-diyn-6-ol
CID 134972072
(1S,7S,12S)-6,7,12-tris[tri(propan-2-yl)silyloxy]cyclododeca-2,3,4-trien-8,10-diyn-1-ol
CID 134977333
(Z)-1,14-bis[[tert-butyl(dimethyl)silyl]oxy]tetradec-7-en-2,4,9,11-tetrayn-6-ol
CID 135074622
(E)-1-trimethylsilyl-6-tri(propan-2-yl)silyloxyhex-4-en-1-yn-3-ol
CID 58510404
(3S,4S,5Z)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]octa-1,5-dien-3-ol
CID 59806034
(3Z,5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]octa-3,7-dien-1-ol
CID 59806077
1-Trimethylsilyl-6-tri(propan-2-yl)silyloxyhex-4-en-1-yn-3-ol
CID 76808392

Frequently Asked Questions

What is the IUPAC name of (1S,2E,7S,12S)-6,7,12-tris[tri(propan-2-yl)silyloxy]cyclododec-2-en-4,8,10-triyn-1-ol?
The IUPAC name of (1S,2E,7S,12S)-6,7,12-tris[tri(propan-2-yl)silyloxy]cyclododec-2-en-4,8,10-triyn-1-ol (CID 134977614) is (1S,2E,7S,12S)-6,7,12-tris[tri(propan-2-yl)silyloxy]cyclododec-2-en-4,8,10-triyn-1-ol.
What is the SMILES notation for (1S,2E,7S,12S)-6,7,12-tris[tri(propan-2-yl)silyloxy]cyclododec-2-en-4,8,10-triyn-1-ol?
The canonical SMILES for (1S,2E,7S,12S)-6,7,12-tris[tri(propan-2-yl)silyloxy]cyclododec-2-en-4,8,10-triyn-1-ol is CC(C)[Si](OC1C#C/C=C/[C@H](O)[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)C#CC#C[C@@H]1O[Si](C(C)C)(C(C)C)C(C)C)(C(C)C)C(C)C.
What is the InChIKey of (1S,2E,7S,12S)-6,7,12-tris[tri(propan-2-yl)silyloxy]cyclododec-2-en-4,8,10-triyn-1-ol?
The InChIKey is QWXOSTGGTIUHHW-KZVRGDCVSA-N. The full InChI is InChI=1S/C39H70O4Si3/c1-27(2)44(28(3)4,29(5)6)41-37-24-21-22-26-39(43-46(33(13)14,34(15)16)35(17)18)38(25-20-19-23-36(37)40)42-45(30(7)8,31(9)10)32(11)12/h19,23,27-40H,1-18H3/b23-19+/t36-,37-,38?,39-/m0/s1.
What are the key properties of (1S,2E,7S,12S)-6,7,12-tris[tri(propan-2-yl)silyloxy]cyclododec-2-en-4,8,10-triyn-1-ol?
(1S,2E,7S,12S)-6,7,12-tris[tri(propan-2-yl)silyloxy]cyclododec-2-en-4,8,10-triyn-1-ol has a molecular weight of 687.24 g/mol, XLogP of 10.61, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2E,7S,12S)-6,7,12-tris[tri(propan-2-yl)silyloxy]cyclododec-2-en-4,8,10-triyn-1-ol is sourced from PubChem (CID 134977614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).