(E)-5-[(1R,4R,5R,7R)-4-(3-hydroxybutyl)-7-(methoxymethoxy)-4,5-dimethyl-3,5,6,7-tetrahydro-1H-2-benzofuran-1-yl]-4-methylpent-4-en-1-ol

C22H38O5 — CID 11280521

IUPAC(E)-5-[(1R,4R,5R,7R)-4-(3-hydroxybutyl)-7-(methoxymethoxy)-4,5-dimethyl-3,5,6,7-tetrahydro-1H-2-benzofuran-1-yl]-4-methylpent-4-en-1-ol
SMILESCOCO[C@@H]1C[C@@H](C)[C@@](C)(CCC(C)O)C2=C1[C@@H](/C=C(\C)CCCO)OC2
InChIInChI=1S/C22H38O5/c1-15(7-6-10-23)11-19-21-18(13-26-19)22(4,9-8-17(3)24)16(2)12-20(21)27-14-25-5/h11,16-17,19-20,23-24H,6-10,12-14H2,1-5H3/b15-11+/t16-,17?,19-,20-,22-/m1/s1
InChIKeyVYFAMMCOCKNHAG-OSRYUEPBSA-N
MW382.54 g/mol
LogP3.60
Rot. Bonds10

About (E)-5-[(1R,4R,5R,7R)-4-(3-hydroxybutyl)-7-(methoxymethoxy)-4,5-dimethyl-3,5,6,7-tetrahydro-1H-2-benzofuran-1-yl]-4-methylpent-4-en-1-ol

(E)-5-[(1R,4R,5R,7R)-4-(3-hydroxybutyl)-7-(methoxymethoxy)-4,5-dimethyl-3,5,6,7-tetrahydro-1H-2-benzofuran-1-yl]-4-methylpent-4-en-1-ol (PubChem CID 11280521) has the molecular formula C22H38O5 and a molecular weight of 382.54 g/mol. Its IUPAC name is (E)-5-[(1R,4R,5R,7R)-4-(3-hydroxybutyl)-7-(methoxymethoxy)-4,5-dimethyl-3,5,6,7-tetrahydro-1H-2-benzofuran-1-yl]-4-methylpent-4-en-1-ol.

Molecular Properties

Compound Name(E)-5-[(1R,4R,5R,7R)-4-(3-hydroxybutyl)-7-(methoxymethoxy)-4,5-dimethyl-3,5,6,7-tetrahydro-1H-2-benzofuran-1-yl]-4-methylpent-4-en-1-ol
PubChem CID11280521
Molecular FormulaC22H38O5
Molecular Weight382.54 g/mol
Exact Mass382.27
IUPAC Name(E)-5-[(1R,4R,5R,7R)-4-(3-hydroxybutyl)-7-(methoxymethoxy)-4,5-dimethyl-3,5,6,7-tetrahydro-1H-2-benzofuran-1-yl]-4-methylpent-4-en-1-ol
SMILESCOCO[C@@H]1C[C@@H](C)[C@@](C)(CCC(C)O)C2=C1[C@@H](/C=C(\C)CCCO)OC2
InChIInChI=1S/C22H38O5/c1-15(7-6-10-23)11-19-21-18(13-26-19)22(4,9-8-17(3)24)16(2)12-20(21)27-14-25-5/h11,16-17,19-20,23-24H,6-10,12-14H2,1-5H3/b15-11+/t16-,17?,19-,20-,22-/m1/s1
InChIKeyVYFAMMCOCKNHAG-OSRYUEPBSA-N
XLogP3.60
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.54
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (E)-5-[(1R,4R,5R,7R)-4-(3-hydroxybutyl)-7-(methoxymethoxy)-4,5-dimethyl-3,5,6,7-tetrahydro-1H-2-benzofuran-1-yl]-4-methylpent-4-en-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-5-[(1R,4R,5R,7R)-4-(3-hydroxybutyl)-7-(methoxymethoxy)-4,5-dimethyl-3,5,6,7-tetrahydro-1H-2-benzofuran-1-yl]-4-methylpent-4-en-1-ol?
The IUPAC name of (E)-5-[(1R,4R,5R,7R)-4-(3-hydroxybutyl)-7-(methoxymethoxy)-4,5-dimethyl-3,5,6,7-tetrahydro-1H-2-benzofuran-1-yl]-4-methylpent-4-en-1-ol (CID 11280521) is (E)-5-[(1R,4R,5R,7R)-4-(3-hydroxybutyl)-7-(methoxymethoxy)-4,5-dimethyl-3,5,6,7-tetrahydro-1H-2-benzofuran-1-yl]-4-methylpent-4-en-1-ol.
What is the SMILES notation for (E)-5-[(1R,4R,5R,7R)-4-(3-hydroxybutyl)-7-(methoxymethoxy)-4,5-dimethyl-3,5,6,7-tetrahydro-1H-2-benzofuran-1-yl]-4-methylpent-4-en-1-ol?
The canonical SMILES for (E)-5-[(1R,4R,5R,7R)-4-(3-hydroxybutyl)-7-(methoxymethoxy)-4,5-dimethyl-3,5,6,7-tetrahydro-1H-2-benzofuran-1-yl]-4-methylpent-4-en-1-ol is COCO[C@@H]1C[C@@H](C)[C@@](C)(CCC(C)O)C2=C1[C@@H](/C=C(\C)CCCO)OC2.
What is the InChIKey of (E)-5-[(1R,4R,5R,7R)-4-(3-hydroxybutyl)-7-(methoxymethoxy)-4,5-dimethyl-3,5,6,7-tetrahydro-1H-2-benzofuran-1-yl]-4-methylpent-4-en-1-ol?
The InChIKey is VYFAMMCOCKNHAG-OSRYUEPBSA-N. The full InChI is InChI=1S/C22H38O5/c1-15(7-6-10-23)11-19-21-18(13-26-19)22(4,9-8-17(3)24)16(2)12-20(21)27-14-25-5/h11,16-17,19-20,23-24H,6-10,12-14H2,1-5H3/b15-11+/t16-,17?,19-,20-,22-/m1/s1.
What are the key properties of (E)-5-[(1R,4R,5R,7R)-4-(3-hydroxybutyl)-7-(methoxymethoxy)-4,5-dimethyl-3,5,6,7-tetrahydro-1H-2-benzofuran-1-yl]-4-methylpent-4-en-1-ol?
(E)-5-[(1R,4R,5R,7R)-4-(3-hydroxybutyl)-7-(methoxymethoxy)-4,5-dimethyl-3,5,6,7-tetrahydro-1H-2-benzofuran-1-yl]-4-methylpent-4-en-1-ol has a molecular weight of 382.54 g/mol, XLogP of 3.60, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-[(1R,4R,5R,7R)-4-(3-hydroxybutyl)-7-(methoxymethoxy)-4,5-dimethyl-3,5,6,7-tetrahydro-1H-2-benzofuran-1-yl]-4-methylpent-4-en-1-ol is sourced from PubChem (CID 11280521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).