(4aR,4bS,8aS,9aS)-7-iodo-5-methyl-5-(4-methylpent-3-enyl)-2,3,4,4a,4b,8,8a,9a-octahydropyrano[2,3-b][1]benzofuran

C18H27IO2 — CID 101063730

IUPAC(4aR,4bS,8aS,9aS)-7-iodo-5-methyl-5-(4-methylpent-3-enyl)-2,3,4,4a,4b,8,8a,9a-octahydropyrano[2,3-b][1]benzofuran
SMILESCC(C)=CCCC1(C)C=C(I)C[C@@H]2O[C@@H]3OCCC[C@@H]3[C@H]21
InChIInChI=1S/C18H27IO2/c1-12(2)6-4-8-18(3)11-13(19)10-15-16(18)14-7-5-9-20-17(14)21-15/h6,11,14-17H,4-5,7-10H2,1-3H3/t14-,15+,16-,17+,18?/m1/s1
InChIKeyONDVKJJAUZDQSV-WXCOAYGQSA-N
MW402.32 g/mol
LogP5.23
Rot. Bonds3

About (4aR,4bS,8aS,9aS)-7-iodo-5-methyl-5-(4-methylpent-3-enyl)-2,3,4,4a,4b,8,8a,9a-octahydropyrano[2,3-b][1]benzofuran

(4aR,4bS,8aS,9aS)-7-iodo-5-methyl-5-(4-methylpent-3-enyl)-2,3,4,4a,4b,8,8a,9a-octahydropyrano[2,3-b][1]benzofuran (PubChem CID 101063730) has the molecular formula C18H27IO2 and a molecular weight of 402.32 g/mol. Its IUPAC name is (4aR,4bS,8aS,9aS)-7-iodo-5-methyl-5-(4-methylpent-3-enyl)-2,3,4,4a,4b,8,8a,9a-octahydropyrano[2,3-b][1]benzofuran.

Molecular Properties

Compound Name(4aR,4bS,8aS,9aS)-7-iodo-5-methyl-5-(4-methylpent-3-enyl)-2,3,4,4a,4b,8,8a,9a-octahydropyrano[2,3-b][1]benzofuran
PubChem CID101063730
Molecular FormulaC18H27IO2
Molecular Weight402.32 g/mol
Exact Mass402.11
IUPAC Name(4aR,4bS,8aS,9aS)-7-iodo-5-methyl-5-(4-methylpent-3-enyl)-2,3,4,4a,4b,8,8a,9a-octahydropyrano[2,3-b][1]benzofuran
SMILESCC(C)=CCCC1(C)C=C(I)C[C@@H]2O[C@@H]3OCCC[C@@H]3[C@H]21
InChIInChI=1S/C18H27IO2/c1-12(2)6-4-8-18(3)11-13(19)10-15-16(18)14-7-5-9-20-17(14)21-15/h6,11,14-17H,4-5,7-10H2,1-3H3/t14-,15+,16-,17+,18?/m1/s1
InChIKeyONDVKJJAUZDQSV-WXCOAYGQSA-N
XLogP5.23
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.32
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4aR,4bS,8aS,9aS)-7-iodo-5-methyl-5-(4-methylpent-3-enyl)-2,3,4,4a,4b,8,8a,9a-octahydropyrano[2,3-b][1]benzofuran?
The IUPAC name of (4aR,4bS,8aS,9aS)-7-iodo-5-methyl-5-(4-methylpent-3-enyl)-2,3,4,4a,4b,8,8a,9a-octahydropyrano[2,3-b][1]benzofuran (CID 101063730) is (4aR,4bS,8aS,9aS)-7-iodo-5-methyl-5-(4-methylpent-3-enyl)-2,3,4,4a,4b,8,8a,9a-octahydropyrano[2,3-b][1]benzofuran.
What is the SMILES notation for (4aR,4bS,8aS,9aS)-7-iodo-5-methyl-5-(4-methylpent-3-enyl)-2,3,4,4a,4b,8,8a,9a-octahydropyrano[2,3-b][1]benzofuran?
The canonical SMILES for (4aR,4bS,8aS,9aS)-7-iodo-5-methyl-5-(4-methylpent-3-enyl)-2,3,4,4a,4b,8,8a,9a-octahydropyrano[2,3-b][1]benzofuran is CC(C)=CCCC1(C)C=C(I)C[C@@H]2O[C@@H]3OCCC[C@@H]3[C@H]21.
What is the InChIKey of (4aR,4bS,8aS,9aS)-7-iodo-5-methyl-5-(4-methylpent-3-enyl)-2,3,4,4a,4b,8,8a,9a-octahydropyrano[2,3-b][1]benzofuran?
The InChIKey is ONDVKJJAUZDQSV-WXCOAYGQSA-N. The full InChI is InChI=1S/C18H27IO2/c1-12(2)6-4-8-18(3)11-13(19)10-15-16(18)14-7-5-9-20-17(14)21-15/h6,11,14-17H,4-5,7-10H2,1-3H3/t14-,15+,16-,17+,18?/m1/s1.
What are the key properties of (4aR,4bS,8aS,9aS)-7-iodo-5-methyl-5-(4-methylpent-3-enyl)-2,3,4,4a,4b,8,8a,9a-octahydropyrano[2,3-b][1]benzofuran?
(4aR,4bS,8aS,9aS)-7-iodo-5-methyl-5-(4-methylpent-3-enyl)-2,3,4,4a,4b,8,8a,9a-octahydropyrano[2,3-b][1]benzofuran has a molecular weight of 402.32 g/mol, XLogP of 5.23, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,4bS,8aS,9aS)-7-iodo-5-methyl-5-(4-methylpent-3-enyl)-2,3,4,4a,4b,8,8a,9a-octahydropyrano[2,3-b][1]benzofuran is sourced from PubChem (CID 101063730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).