3-iodo-6,6-dimethyl-8-(2,3,4-trihydroxybutoxy)naphtho[3,2-b][1]benzofuran-11-one

C22H21IO6 — CID 67150163

IUPAC3-iodo-6,6-dimethyl-8-(2,3,4-trihydroxybutoxy)naphtho[3,2-b][1]benzofuran-11-one
SMILESCC1(C)c2cc(OCC(O)C(O)CO)ccc2C(=O)c2c1oc1cc(I)ccc21
InChIInChI=1S/C22H21IO6/c1-22(2)15-8-12(28-10-17(26)16(25)9-24)4-6-13(15)20(27)19-14-5-3-11(23)7-18(14)29-21(19)22/h3-8,16-17,24-26H,9-10H2,1-2H3
InChIKeyOJVHIADNTRNONJ-UHFFFAOYSA-N
MW508.31 g/mol
LogP3.00
Rot. Bonds5

About 3-iodo-6,6-dimethyl-8-(2,3,4-trihydroxybutoxy)naphtho[3,2-b][1]benzofuran-11-one

3-iodo-6,6-dimethyl-8-(2,3,4-trihydroxybutoxy)naphtho[3,2-b][1]benzofuran-11-one (PubChem CID 67150163) has the molecular formula C22H21IO6 and a molecular weight of 508.31 g/mol. Its IUPAC name is 3-iodo-6,6-dimethyl-8-(2,3,4-trihydroxybutoxy)naphtho[3,2-b][1]benzofuran-11-one.

Molecular Properties

Compound Name3-iodo-6,6-dimethyl-8-(2,3,4-trihydroxybutoxy)naphtho[3,2-b][1]benzofuran-11-one
PubChem CID67150163
Molecular FormulaC22H21IO6
Molecular Weight508.31 g/mol
Exact Mass508.04
IUPAC Name3-iodo-6,6-dimethyl-8-(2,3,4-trihydroxybutoxy)naphtho[3,2-b][1]benzofuran-11-one
SMILESCC1(C)c2cc(OCC(O)C(O)CO)ccc2C(=O)c2c1oc1cc(I)ccc21
InChIInChI=1S/C22H21IO6/c1-22(2)15-8-12(28-10-17(26)16(25)9-24)4-6-13(15)20(27)19-14-5-3-11(23)7-18(14)29-21(19)22/h3-8,16-17,24-26H,9-10H2,1-2H3
InChIKeyOJVHIADNTRNONJ-UHFFFAOYSA-N
XLogP3.00
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.31
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-iodo-6,6-dimethyl-8-(2,3,4-trihydroxybutoxy)naphtho[3,2-b][1]benzofuran-11-one?
The IUPAC name of 3-iodo-6,6-dimethyl-8-(2,3,4-trihydroxybutoxy)naphtho[3,2-b][1]benzofuran-11-one (CID 67150163) is 3-iodo-6,6-dimethyl-8-(2,3,4-trihydroxybutoxy)naphtho[3,2-b][1]benzofuran-11-one.
What is the SMILES notation for 3-iodo-6,6-dimethyl-8-(2,3,4-trihydroxybutoxy)naphtho[3,2-b][1]benzofuran-11-one?
The canonical SMILES for 3-iodo-6,6-dimethyl-8-(2,3,4-trihydroxybutoxy)naphtho[3,2-b][1]benzofuran-11-one is CC1(C)c2cc(OCC(O)C(O)CO)ccc2C(=O)c2c1oc1cc(I)ccc21.
What is the InChIKey of 3-iodo-6,6-dimethyl-8-(2,3,4-trihydroxybutoxy)naphtho[3,2-b][1]benzofuran-11-one?
The InChIKey is OJVHIADNTRNONJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21IO6/c1-22(2)15-8-12(28-10-17(26)16(25)9-24)4-6-13(15)20(27)19-14-5-3-11(23)7-18(14)29-21(19)22/h3-8,16-17,24-26H,9-10H2,1-2H3.
What are the key properties of 3-iodo-6,6-dimethyl-8-(2,3,4-trihydroxybutoxy)naphtho[3,2-b][1]benzofuran-11-one?
3-iodo-6,6-dimethyl-8-(2,3,4-trihydroxybutoxy)naphtho[3,2-b][1]benzofuran-11-one has a molecular weight of 508.31 g/mol, XLogP of 3.00, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-6,6-dimethyl-8-(2,3,4-trihydroxybutoxy)naphtho[3,2-b][1]benzofuran-11-one is sourced from PubChem (CID 67150163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).