[(3R)-3-[(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]-3-hydroxybutyl] 2,2-dimethylpropanoate

C24H38O4 — CID 102371776

IUPAC[(3R)-3-[(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]-3-hydroxybutyl] 2,2-dimethylpropanoate
SMILESC#CC[C@H]1O[C@@H]([C@](C)(O)CCOC(=O)C(C)(C)C)[C@H]2[C@@H]1C(C)=CC[C@@H]2C(C)C
InChIInChI=1S/C24H38O4/c1-9-10-18-19-16(4)11-12-17(15(2)3)20(19)21(28-18)24(8,26)13-14-27-22(25)23(5,6)7/h1,11,15,17-21,26H,10,12-14H2,2-8H3/t17-,18-,19-,20-,21-,24-/m1/s1
InChIKeyDRVNYLGAYUEJDX-MQJSGXSGSA-N
MW390.56 g/mol
LogP4.36
Rot. Bonds6

About [(3R)-3-[(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]-3-hydroxybutyl] 2,2-dimethylpropanoate

[(3R)-3-[(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]-3-hydroxybutyl] 2,2-dimethylpropanoate (PubChem CID 102371776) has the molecular formula C24H38O4 and a molecular weight of 390.56 g/mol. Its IUPAC name is [(3R)-3-[(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]-3-hydroxybutyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(3R)-3-[(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]-3-hydroxybutyl] 2,2-dimethylpropanoate
PubChem CID102371776
Molecular FormulaC24H38O4
Molecular Weight390.56 g/mol
Exact Mass390.28
IUPAC Name[(3R)-3-[(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]-3-hydroxybutyl] 2,2-dimethylpropanoate
SMILESC#CC[C@H]1O[C@@H]([C@](C)(O)CCOC(=O)C(C)(C)C)[C@H]2[C@@H]1C(C)=CC[C@@H]2C(C)C
InChIInChI=1S/C24H38O4/c1-9-10-18-19-16(4)11-12-17(15(2)3)20(19)21(28-18)24(8,26)13-14-27-22(25)23(5,6)7/h1,11,15,17-21,26H,10,12-14H2,2-8H3/t17-,18-,19-,20-,21-,24-/m1/s1
InChIKeyDRVNYLGAYUEJDX-MQJSGXSGSA-N
XLogP4.36
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.56
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(3R)-3-[(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]-3-hydroxybutyl] 2,2-dimethylpropanoate with MolForge

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Related Compounds

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CID 139091202
CID 50900140
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CID 172012873
CID 172012873
CID 172012875
CID 172012875
CID 23427208
CID 23427208
CID 71467155
CID 71467155
CID 71467241
CID 71467241
CID 134762171
CID 134762171

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[(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]-3-hydroxybutyl] 2,2-dimethylpropanoate?
The IUPAC name of [(3R)-3-[(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]-3-hydroxybutyl] 2,2-dimethylpropanoate (CID 102371776) is [(3R)-3-[(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]-3-hydroxybutyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(3R)-3-[(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]-3-hydroxybutyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(3R)-3-[(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]-3-hydroxybutyl] 2,2-dimethylpropanoate is C#CC[C@H]1O[C@@H]([C@](C)(O)CCOC(=O)C(C)(C)C)[C@H]2[C@@H]1C(C)=CC[C@@H]2C(C)C.
What is the InChIKey of [(3R)-3-[(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]-3-hydroxybutyl] 2,2-dimethylpropanoate?
The InChIKey is DRVNYLGAYUEJDX-MQJSGXSGSA-N. The full InChI is InChI=1S/C24H38O4/c1-9-10-18-19-16(4)11-12-17(15(2)3)20(19)21(28-18)24(8,26)13-14-27-22(25)23(5,6)7/h1,11,15,17-21,26H,10,12-14H2,2-8H3/t17-,18-,19-,20-,21-,24-/m1/s1.
What are the key properties of [(3R)-3-[(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]-3-hydroxybutyl] 2,2-dimethylpropanoate?
[(3R)-3-[(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]-3-hydroxybutyl] 2,2-dimethylpropanoate has a molecular weight of 390.56 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[(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]-3-hydroxybutyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 102371776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).