2-[(4S,5R)-5-[(1R,3R,3aR,7R,7aR)-4-methyl-7-propan-2-yl-3-prop-2-ynyl-1,3,3a,6,7,7a-hexahydro-2-benzofuran-1-yl]-5-methyl-2-oxo-1,3-dioxolan-4-yl]ethyl 2,2-dimethylpropanoate

C26H38O6 — CID 139091202

IUPAC2-[(4S,5R)-5-[(1R,3R,3aR,7R,7aR)-4-methyl-7-propan-2-yl-3-prop-2-ynyl-1,3,3a,6,7,7a-hexahydro-2-benzofuran-1-yl]-5-methyl-2-oxo-1,3-dioxolan-4-yl]ethyl 2,2-dimethylpropanoate
SMILESC#CC[C@H]1O[C@@H]([C@]2(C)OC(=O)O[C@H]2CCOC(=O)C(C)(C)C)[C@H]2[C@@H]1C(C)=CC[C@@H]2C(C)C
InChIInChI=1S/C26H38O6/c1-9-10-18-20-16(4)11-12-17(15(2)3)21(20)22(30-18)26(8)19(31-24(28)32-26)13-14-29-23(27)25(5,6)7/h1,11,15,17-22H,10,12-14H2,2-8H3/t17-,18-,19+,20-,21-,22-,26-/m1/s1
InChIKeyZPWYZZBNDFKBBI-CKYOBCNXSA-N
MW446.58 g/mol
LogP4.91
Rot. Bonds6

About 2-[(4S,5R)-5-[(1R,3R,3aR,7R,7aR)-4-methyl-7-propan-2-yl-3-prop-2-ynyl-1,3,3a,6,7,7a-hexahydro-2-benzofuran-1-yl]-5-methyl-2-oxo-1,3-dioxolan-4-yl]ethyl 2,2-dimethylpropanoate

2-[(4S,5R)-5-[(1R,3R,3aR,7R,7aR)-4-methyl-7-propan-2-yl-3-prop-2-ynyl-1,3,3a,6,7,7a-hexahydro-2-benzofuran-1-yl]-5-methyl-2-oxo-1,3-dioxolan-4-yl]ethyl 2,2-dimethylpropanoate (PubChem CID 139091202) has the molecular formula C26H38O6 and a molecular weight of 446.58 g/mol. Its IUPAC name is 2-[(4S,5R)-5-[(1R,3R,3aR,7R,7aR)-4-methyl-7-propan-2-yl-3-prop-2-ynyl-1,3,3a,6,7,7a-hexahydro-2-benzofuran-1-yl]-5-methyl-2-oxo-1,3-dioxolan-4-yl]ethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name2-[(4S,5R)-5-[(1R,3R,3aR,7R,7aR)-4-methyl-7-propan-2-yl-3-prop-2-ynyl-1,3,3a,6,7,7a-hexahydro-2-benzofuran-1-yl]-5-methyl-2-oxo-1,3-dioxolan-4-yl]ethyl 2,2-dimethylpropanoate
PubChem CID139091202
Molecular FormulaC26H38O6
Molecular Weight446.58 g/mol
Exact Mass446.27
IUPAC Name2-[(4S,5R)-5-[(1R,3R,3aR,7R,7aR)-4-methyl-7-propan-2-yl-3-prop-2-ynyl-1,3,3a,6,7,7a-hexahydro-2-benzofuran-1-yl]-5-methyl-2-oxo-1,3-dioxolan-4-yl]ethyl 2,2-dimethylpropanoate
SMILESC#CC[C@H]1O[C@@H]([C@]2(C)OC(=O)O[C@H]2CCOC(=O)C(C)(C)C)[C@H]2[C@@H]1C(C)=CC[C@@H]2C(C)C
InChIInChI=1S/C26H38O6/c1-9-10-18-20-16(4)11-12-17(15(2)3)21(20)22(30-18)26(8)19(31-24(28)32-26)13-14-29-23(27)25(5,6)7/h1,11,15,17-22H,10,12-14H2,2-8H3/t17-,18-,19+,20-,21-,22-,26-/m1/s1
InChIKeyZPWYZZBNDFKBBI-CKYOBCNXSA-N
XLogP4.91
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.58
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[(4S,5R)-5-[(1R,3R,3aR,7R,7aR)-4-methyl-7-propan-2-yl-3-prop-2-ynyl-1,3,3a,6,7,7a-hexahydro-2-benzofuran-1-yl]-5-methyl-2-oxo-1,3-dioxolan-4-yl]ethyl 2,2-dimethylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(4S,5R)-5-[(1R,3R,3aR,7R,7aR)-4-methyl-7-propan-2-yl-3-prop-2-ynyl-1,3,3a,6,7,7a-hexahydro-2-benzofuran-1-yl]-5-methyl-2-oxo-1,3-dioxolan-4-yl]ethyl 2,2-dimethylpropanoate?
The IUPAC name of 2-[(4S,5R)-5-[(1R,3R,3aR,7R,7aR)-4-methyl-7-propan-2-yl-3-prop-2-ynyl-1,3,3a,6,7,7a-hexahydro-2-benzofuran-1-yl]-5-methyl-2-oxo-1,3-dioxolan-4-yl]ethyl 2,2-dimethylpropanoate (CID 139091202) is 2-[(4S,5R)-5-[(1R,3R,3aR,7R,7aR)-4-methyl-7-propan-2-yl-3-prop-2-ynyl-1,3,3a,6,7,7a-hexahydro-2-benzofuran-1-yl]-5-methyl-2-oxo-1,3-dioxolan-4-yl]ethyl 2,2-dimethylpropanoate.
What is the SMILES notation for 2-[(4S,5R)-5-[(1R,3R,3aR,7R,7aR)-4-methyl-7-propan-2-yl-3-prop-2-ynyl-1,3,3a,6,7,7a-hexahydro-2-benzofuran-1-yl]-5-methyl-2-oxo-1,3-dioxolan-4-yl]ethyl 2,2-dimethylpropanoate?
The canonical SMILES for 2-[(4S,5R)-5-[(1R,3R,3aR,7R,7aR)-4-methyl-7-propan-2-yl-3-prop-2-ynyl-1,3,3a,6,7,7a-hexahydro-2-benzofuran-1-yl]-5-methyl-2-oxo-1,3-dioxolan-4-yl]ethyl 2,2-dimethylpropanoate is C#CC[C@H]1O[C@@H]([C@]2(C)OC(=O)O[C@H]2CCOC(=O)C(C)(C)C)[C@H]2[C@@H]1C(C)=CC[C@@H]2C(C)C.
What is the InChIKey of 2-[(4S,5R)-5-[(1R,3R,3aR,7R,7aR)-4-methyl-7-propan-2-yl-3-prop-2-ynyl-1,3,3a,6,7,7a-hexahydro-2-benzofuran-1-yl]-5-methyl-2-oxo-1,3-dioxolan-4-yl]ethyl 2,2-dimethylpropanoate?
The InChIKey is ZPWYZZBNDFKBBI-CKYOBCNXSA-N. The full InChI is InChI=1S/C26H38O6/c1-9-10-18-20-16(4)11-12-17(15(2)3)21(20)22(30-18)26(8)19(31-24(28)32-26)13-14-29-23(27)25(5,6)7/h1,11,15,17-22H,10,12-14H2,2-8H3/t17-,18-,19+,20-,21-,22-,26-/m1/s1.
What are the key properties of 2-[(4S,5R)-5-[(1R,3R,3aR,7R,7aR)-4-methyl-7-propan-2-yl-3-prop-2-ynyl-1,3,3a,6,7,7a-hexahydro-2-benzofuran-1-yl]-5-methyl-2-oxo-1,3-dioxolan-4-yl]ethyl 2,2-dimethylpropanoate?
2-[(4S,5R)-5-[(1R,3R,3aR,7R,7aR)-4-methyl-7-propan-2-yl-3-prop-2-ynyl-1,3,3a,6,7,7a-hexahydro-2-benzofuran-1-yl]-5-methyl-2-oxo-1,3-dioxolan-4-yl]ethyl 2,2-dimethylpropanoate has a molecular weight of 446.58 g/mol, XLogP of 4.91, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S,5R)-5-[(1R,3R,3aR,7R,7aR)-4-methyl-7-propan-2-yl-3-prop-2-ynyl-1,3,3a,6,7,7a-hexahydro-2-benzofuran-1-yl]-5-methyl-2-oxo-1,3-dioxolan-4-yl]ethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 139091202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).