(4S,5R)-4-ethyl-5-methoxy-2-methyl-7-tri(propan-2-yl)silylhept-2-en-6-yn-1-ol

C20H38O2Si — CID 123350985

IUPAC(4S,5R)-4-ethyl-5-methoxy-2-methyl-7-tri(propan-2-yl)silylhept-2-en-6-yn-1-ol
SMILESCC[C@@H](C=C(C)CO)[C@H](C#C[Si](C(C)C)(C(C)C)C(C)C)OC
InChIInChI=1S/C20H38O2Si/c1-10-19(13-18(8)14-21)20(22-9)11-12-23(15(2)3,16(4)5)17(6)7/h13,15-17,19-21H,10,14H2,1-9H3/t19-,20-/m0/s1
InChIKeyYXGPLJUNRNUMKQ-PMACEKPBSA-N
MW338.61 g/mol
LogP5.19
Rot. Bonds8

About (4S,5R)-4-ethyl-5-methoxy-2-methyl-7-tri(propan-2-yl)silylhept-2-en-6-yn-1-ol

(4S,5R)-4-ethyl-5-methoxy-2-methyl-7-tri(propan-2-yl)silylhept-2-en-6-yn-1-ol (PubChem CID 123350985) has the molecular formula C20H38O2Si and a molecular weight of 338.61 g/mol. Its IUPAC name is (4S,5R)-4-ethyl-5-methoxy-2-methyl-7-tri(propan-2-yl)silylhept-2-en-6-yn-1-ol.

Molecular Properties

Compound Name(4S,5R)-4-ethyl-5-methoxy-2-methyl-7-tri(propan-2-yl)silylhept-2-en-6-yn-1-ol
PubChem CID123350985
Molecular FormulaC20H38O2Si
Molecular Weight338.61 g/mol
Exact Mass338.26
IUPAC Name(4S,5R)-4-ethyl-5-methoxy-2-methyl-7-tri(propan-2-yl)silylhept-2-en-6-yn-1-ol
SMILESCC[C@@H](C=C(C)CO)[C@H](C#C[Si](C(C)C)(C(C)C)C(C)C)OC
InChIInChI=1S/C20H38O2Si/c1-10-19(13-18(8)14-21)20(22-9)11-12-23(15(2)3,16(4)5)17(6)7/h13,15-17,19-21H,10,14H2,1-9H3/t19-,20-/m0/s1
InChIKeyYXGPLJUNRNUMKQ-PMACEKPBSA-N
XLogP5.19
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.61
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-ethyl-5-methoxy-2-methyl-7-tri(propan-2-yl)silylhept-2-en-6-yn-1-ol?
The IUPAC name of (4S,5R)-4-ethyl-5-methoxy-2-methyl-7-tri(propan-2-yl)silylhept-2-en-6-yn-1-ol (CID 123350985) is (4S,5R)-4-ethyl-5-methoxy-2-methyl-7-tri(propan-2-yl)silylhept-2-en-6-yn-1-ol.
What is the SMILES notation for (4S,5R)-4-ethyl-5-methoxy-2-methyl-7-tri(propan-2-yl)silylhept-2-en-6-yn-1-ol?
The canonical SMILES for (4S,5R)-4-ethyl-5-methoxy-2-methyl-7-tri(propan-2-yl)silylhept-2-en-6-yn-1-ol is CC[C@@H](C=C(C)CO)[C@H](C#C[Si](C(C)C)(C(C)C)C(C)C)OC.
What is the InChIKey of (4S,5R)-4-ethyl-5-methoxy-2-methyl-7-tri(propan-2-yl)silylhept-2-en-6-yn-1-ol?
The InChIKey is YXGPLJUNRNUMKQ-PMACEKPBSA-N. The full InChI is InChI=1S/C20H38O2Si/c1-10-19(13-18(8)14-21)20(22-9)11-12-23(15(2)3,16(4)5)17(6)7/h13,15-17,19-21H,10,14H2,1-9H3/t19-,20-/m0/s1.
What are the key properties of (4S,5R)-4-ethyl-5-methoxy-2-methyl-7-tri(propan-2-yl)silylhept-2-en-6-yn-1-ol?
(4S,5R)-4-ethyl-5-methoxy-2-methyl-7-tri(propan-2-yl)silylhept-2-en-6-yn-1-ol has a molecular weight of 338.61 g/mol, XLogP of 5.19, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-ethyl-5-methoxy-2-methyl-7-tri(propan-2-yl)silylhept-2-en-6-yn-1-ol is sourced from PubChem (CID 123350985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).