(3R,6aR)-3-(2-methylpent-4-en-2-yl)-4-[2-tri(propan-2-yl)silylethynyl]-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one

C24H38O2Si — CID 135023296

IUPAC(3R,6aR)-3-(2-methylpent-4-en-2-yl)-4-[2-tri(propan-2-yl)silylethynyl]-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one
SMILESC=CCC(C)(C)[C@H]1OC[C@@H]2CC(=O)C(C#C[Si](C(C)C)(C(C)C)C(C)C)=C21
InChIInChI=1S/C24H38O2Si/c1-10-12-24(8,9)23-22-19(15-26-23)14-21(25)20(22)11-13-27(16(2)3,17(4)5)18(6)7/h10,16-19,23H,1,12,14-15H2,2-9H3/t19-,23-/m0/s1
InChIKeyBHCZDCAVBNKAIC-CVDCTZTESA-N
MW386.65 g/mol
LogP6.09
Rot. Bonds6

About (3R,6aR)-3-(2-methylpent-4-en-2-yl)-4-[2-tri(propan-2-yl)silylethynyl]-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one

(3R,6aR)-3-(2-methylpent-4-en-2-yl)-4-[2-tri(propan-2-yl)silylethynyl]-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one (PubChem CID 135023296) has the molecular formula C24H38O2Si and a molecular weight of 386.65 g/mol. Its IUPAC name is (3R,6aR)-3-(2-methylpent-4-en-2-yl)-4-[2-tri(propan-2-yl)silylethynyl]-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one.

Molecular Properties

Compound Name(3R,6aR)-3-(2-methylpent-4-en-2-yl)-4-[2-tri(propan-2-yl)silylethynyl]-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one
PubChem CID135023296
Molecular FormulaC24H38O2Si
Molecular Weight386.65 g/mol
Exact Mass386.26
IUPAC Name(3R,6aR)-3-(2-methylpent-4-en-2-yl)-4-[2-tri(propan-2-yl)silylethynyl]-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one
SMILESC=CCC(C)(C)[C@H]1OC[C@@H]2CC(=O)C(C#C[Si](C(C)C)(C(C)C)C(C)C)=C21
InChIInChI=1S/C24H38O2Si/c1-10-12-24(8,9)23-22-19(15-26-23)14-21(25)20(22)11-13-27(16(2)3,17(4)5)18(6)7/h10,16-19,23H,1,12,14-15H2,2-9H3/t19-,23-/m0/s1
InChIKeyBHCZDCAVBNKAIC-CVDCTZTESA-N
XLogP6.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.65
LogP ≤ 56.09
H-Bond Donors ≤ 50
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 (3R,6aR)-3-(2-methylpent-4-en-2-yl)-4-[2-tri(propan-2-yl)silylethynyl]-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one?
The IUPAC name of (3R,6aR)-3-(2-methylpent-4-en-2-yl)-4-[2-tri(propan-2-yl)silylethynyl]-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one (CID 135023296) is (3R,6aR)-3-(2-methylpent-4-en-2-yl)-4-[2-tri(propan-2-yl)silylethynyl]-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one.
What is the SMILES notation for (3R,6aR)-3-(2-methylpent-4-en-2-yl)-4-[2-tri(propan-2-yl)silylethynyl]-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one?
The canonical SMILES for (3R,6aR)-3-(2-methylpent-4-en-2-yl)-4-[2-tri(propan-2-yl)silylethynyl]-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one is C=CCC(C)(C)[C@H]1OC[C@@H]2CC(=O)C(C#C[Si](C(C)C)(C(C)C)C(C)C)=C21.
What is the InChIKey of (3R,6aR)-3-(2-methylpent-4-en-2-yl)-4-[2-tri(propan-2-yl)silylethynyl]-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one?
The InChIKey is BHCZDCAVBNKAIC-CVDCTZTESA-N. The full InChI is InChI=1S/C24H38O2Si/c1-10-12-24(8,9)23-22-19(15-26-23)14-21(25)20(22)11-13-27(16(2)3,17(4)5)18(6)7/h10,16-19,23H,1,12,14-15H2,2-9H3/t19-,23-/m0/s1.
What are the key properties of (3R,6aR)-3-(2-methylpent-4-en-2-yl)-4-[2-tri(propan-2-yl)silylethynyl]-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one?
(3R,6aR)-3-(2-methylpent-4-en-2-yl)-4-[2-tri(propan-2-yl)silylethynyl]-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one has a molecular weight of 386.65 g/mol, XLogP of 6.09, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6aR)-3-(2-methylpent-4-en-2-yl)-4-[2-tri(propan-2-yl)silylethynyl]-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one is sourced from PubChem (CID 135023296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).