2-[(2R,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-methyloxiran-2-yl]ethanol

C20H30O3 — CID 11324616

IUPAC2-[(2R,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-methyloxiran-2-yl]ethanol
SMILESC#CC[C@H]1O[C@@H]([C@]2(C)O[C@@H]2CCO)[C@H]2[C@@H]1C(C)=CC[C@@H]2C(C)C
InChIInChI=1S/C20H30O3/c1-6-7-15-17-13(4)8-9-14(12(2)3)18(17)19(22-15)20(5)16(23-20)10-11-21/h1,8,12,14-19,21H,7,9-11H2,2-5H3/t14-,15-,16-,17-,18-,19-,20-/m1/s1
InChIKeyYHUVVGIXVMCFMP-BQTQRSMXSA-N
MW318.46 g/mol
LogP3.17
Rot. Bonds5

About 2-[(2R,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-methyloxiran-2-yl]ethanol

2-[(2R,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-methyloxiran-2-yl]ethanol (PubChem CID 11324616) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is 2-[(2R,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-methyloxiran-2-yl]ethanol.

Molecular Properties

Compound Name2-[(2R,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-methyloxiran-2-yl]ethanol
PubChem CID11324616
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name2-[(2R,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-methyloxiran-2-yl]ethanol
SMILESC#CC[C@H]1O[C@@H]([C@]2(C)O[C@@H]2CCO)[C@H]2[C@@H]1C(C)=CC[C@@H]2C(C)C
InChIInChI=1S/C20H30O3/c1-6-7-15-17-13(4)8-9-14(12(2)3)18(17)19(22-15)20(5)16(23-20)10-11-21/h1,8,12,14-19,21H,7,9-11H2,2-5H3/t14-,15-,16-,17-,18-,19-,20-/m1/s1
InChIKeyYHUVVGIXVMCFMP-BQTQRSMXSA-N
XLogP3.17
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(2R,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-methyloxiran-2-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,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-methyloxiran-2-yl]ethanol?
The IUPAC name of 2-[(2R,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-methyloxiran-2-yl]ethanol (CID 11324616) is 2-[(2R,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-methyloxiran-2-yl]ethanol.
What is the SMILES notation for 2-[(2R,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-methyloxiran-2-yl]ethanol?
The canonical SMILES for 2-[(2R,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-methyloxiran-2-yl]ethanol is C#CC[C@H]1O[C@@H]([C@]2(C)O[C@@H]2CCO)[C@H]2[C@@H]1C(C)=CC[C@@H]2C(C)C.
What is the InChIKey of 2-[(2R,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-methyloxiran-2-yl]ethanol?
The InChIKey is YHUVVGIXVMCFMP-BQTQRSMXSA-N. The full InChI is InChI=1S/C20H30O3/c1-6-7-15-17-13(4)8-9-14(12(2)3)18(17)19(22-15)20(5)16(23-20)10-11-21/h1,8,12,14-19,21H,7,9-11H2,2-5H3/t14-,15-,16-,17-,18-,19-,20-/m1/s1.
What are the key properties of 2-[(2R,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-methyloxiran-2-yl]ethanol?
2-[(2R,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-methyloxiran-2-yl]ethanol has a molecular weight of 318.46 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,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-methyloxiran-2-yl]ethanol is sourced from PubChem (CID 11324616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).