(1R,6S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyl-7-tri(propan-2-yl)silyloxyhept-2-yn-1-ol

C22H42O4Si — CID 11463690

IUPAC(1R,6S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyl-7-tri(propan-2-yl)silyloxyhept-2-yn-1-ol
SMILESCC(C)[Si](OC[C@@H](C)CCC#C[C@@H](O)[C@H]1COC(C)(C)O1)(C(C)C)C(C)C
InChIInChI=1S/C22H42O4Si/c1-16(2)27(17(3)4,18(5)6)25-14-19(7)12-10-11-13-20(23)21-15-24-22(8,9)26-21/h16-21,23H,10,12,14-15H2,1-9H3/t19-,20+,21+/m0/s1
InChIKeyZOOBTKVKTYSMOX-PWRODBHTSA-N
MW398.66 g/mol
LogP5.11
Rot. Bonds9

About (1R,6S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyl-7-tri(propan-2-yl)silyloxyhept-2-yn-1-ol

(1R,6S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyl-7-tri(propan-2-yl)silyloxyhept-2-yn-1-ol (PubChem CID 11463690) has the molecular formula C22H42O4Si and a molecular weight of 398.66 g/mol. Its IUPAC name is (1R,6S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyl-7-tri(propan-2-yl)silyloxyhept-2-yn-1-ol.

Molecular Properties

Compound Name(1R,6S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyl-7-tri(propan-2-yl)silyloxyhept-2-yn-1-ol
PubChem CID11463690
Molecular FormulaC22H42O4Si
Molecular Weight398.66 g/mol
Exact Mass398.29
IUPAC Name(1R,6S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyl-7-tri(propan-2-yl)silyloxyhept-2-yn-1-ol
SMILESCC(C)[Si](OC[C@@H](C)CCC#C[C@@H](O)[C@H]1COC(C)(C)O1)(C(C)C)C(C)C
InChIInChI=1S/C22H42O4Si/c1-16(2)27(17(3)4,18(5)6)25-14-19(7)12-10-11-13-20(23)21-15-24-22(8,9)26-21/h16-21,23H,10,12,14-15H2,1-9H3/t19-,20+,21+/m0/s1
InChIKeyZOOBTKVKTYSMOX-PWRODBHTSA-N
XLogP5.11
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.66
LogP ≤ 55.11
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 (1R,6S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyl-7-tri(propan-2-yl)silyloxyhept-2-yn-1-ol?
The IUPAC name of (1R,6S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyl-7-tri(propan-2-yl)silyloxyhept-2-yn-1-ol (CID 11463690) is (1R,6S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyl-7-tri(propan-2-yl)silyloxyhept-2-yn-1-ol.
What is the SMILES notation for (1R,6S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyl-7-tri(propan-2-yl)silyloxyhept-2-yn-1-ol?
The canonical SMILES for (1R,6S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyl-7-tri(propan-2-yl)silyloxyhept-2-yn-1-ol is CC(C)[Si](OC[C@@H](C)CCC#C[C@@H](O)[C@H]1COC(C)(C)O1)(C(C)C)C(C)C.
What is the InChIKey of (1R,6S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyl-7-tri(propan-2-yl)silyloxyhept-2-yn-1-ol?
The InChIKey is ZOOBTKVKTYSMOX-PWRODBHTSA-N. The full InChI is InChI=1S/C22H42O4Si/c1-16(2)27(17(3)4,18(5)6)25-14-19(7)12-10-11-13-20(23)21-15-24-22(8,9)26-21/h16-21,23H,10,12,14-15H2,1-9H3/t19-,20+,21+/m0/s1.
What are the key properties of (1R,6S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyl-7-tri(propan-2-yl)silyloxyhept-2-yn-1-ol?
(1R,6S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyl-7-tri(propan-2-yl)silyloxyhept-2-yn-1-ol has a molecular weight of 398.66 g/mol, XLogP of 5.11, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyl-7-tri(propan-2-yl)silyloxyhept-2-yn-1-ol is sourced from PubChem (CID 11463690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).