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

C27H32O8 — CID 66835200

IUPAC3-(4-methoxybutoxy)-6,6-dimethyl-8-[(2R,3R)-2,3,4-trihydroxybutoxy]naphtho[3,2-b][1]benzofuran-11-one
SMILESCOCCCCOc1ccc2c3c(oc2c1)C(C)(C)c1cc(OC[C@@H](O)[C@H](O)CO)ccc1C3=O
InChIInChI=1S/C27H32O8/c1-27(2)20-12-16(34-15-22(30)21(29)14-28)6-8-18(20)25(31)24-19-9-7-17(13-23(19)35-26(24)27)33-11-5-4-10-32-3/h6-9,12-13,21-22,28-30H,4-5,10-11,14-15H2,1-3H3/t21-,22-/m1/s1
InChIKeyBMZKCPCFBYMKBY-FGZHOGPDSA-N
MW484.55 g/mol
LogP3.20
Rot. Bonds11

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

3-(4-methoxybutoxy)-6,6-dimethyl-8-[(2R,3R)-2,3,4-trihydroxybutoxy]naphtho[3,2-b][1]benzofuran-11-one (PubChem CID 66835200) has the molecular formula C27H32O8 and a molecular weight of 484.55 g/mol. Its IUPAC name is 3-(4-methoxybutoxy)-6,6-dimethyl-8-[(2R,3R)-2,3,4-trihydroxybutoxy]naphtho[3,2-b][1]benzofuran-11-one.

Molecular Properties

Compound Name3-(4-methoxybutoxy)-6,6-dimethyl-8-[(2R,3R)-2,3,4-trihydroxybutoxy]naphtho[3,2-b][1]benzofuran-11-one
PubChem CID66835200
Molecular FormulaC27H32O8
Molecular Weight484.55 g/mol
Exact Mass484.21
IUPAC Name3-(4-methoxybutoxy)-6,6-dimethyl-8-[(2R,3R)-2,3,4-trihydroxybutoxy]naphtho[3,2-b][1]benzofuran-11-one
SMILESCOCCCCOc1ccc2c3c(oc2c1)C(C)(C)c1cc(OC[C@@H](O)[C@H](O)CO)ccc1C3=O
InChIInChI=1S/C27H32O8/c1-27(2)20-12-16(34-15-22(30)21(29)14-28)6-8-18(20)25(31)24-19-9-7-17(13-23(19)35-26(24)27)33-11-5-4-10-32-3/h6-9,12-13,21-22,28-30H,4-5,10-11,14-15H2,1-3H3/t21-,22-/m1/s1
InChIKeyBMZKCPCFBYMKBY-FGZHOGPDSA-N
XLogP3.20
TPSA118.59 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.55
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxybutoxy)-6,6-dimethyl-8-[(2R,3R)-2,3,4-trihydroxybutoxy]naphtho[3,2-b][1]benzofuran-11-one?
The IUPAC name of 3-(4-methoxybutoxy)-6,6-dimethyl-8-[(2R,3R)-2,3,4-trihydroxybutoxy]naphtho[3,2-b][1]benzofuran-11-one (CID 66835200) is 3-(4-methoxybutoxy)-6,6-dimethyl-8-[(2R,3R)-2,3,4-trihydroxybutoxy]naphtho[3,2-b][1]benzofuran-11-one.
What is the SMILES notation for 3-(4-methoxybutoxy)-6,6-dimethyl-8-[(2R,3R)-2,3,4-trihydroxybutoxy]naphtho[3,2-b][1]benzofuran-11-one?
The canonical SMILES for 3-(4-methoxybutoxy)-6,6-dimethyl-8-[(2R,3R)-2,3,4-trihydroxybutoxy]naphtho[3,2-b][1]benzofuran-11-one is COCCCCOc1ccc2c3c(oc2c1)C(C)(C)c1cc(OC[C@@H](O)[C@H](O)CO)ccc1C3=O.
What is the InChIKey of 3-(4-methoxybutoxy)-6,6-dimethyl-8-[(2R,3R)-2,3,4-trihydroxybutoxy]naphtho[3,2-b][1]benzofuran-11-one?
The InChIKey is BMZKCPCFBYMKBY-FGZHOGPDSA-N. The full InChI is InChI=1S/C27H32O8/c1-27(2)20-12-16(34-15-22(30)21(29)14-28)6-8-18(20)25(31)24-19-9-7-17(13-23(19)35-26(24)27)33-11-5-4-10-32-3/h6-9,12-13,21-22,28-30H,4-5,10-11,14-15H2,1-3H3/t21-,22-/m1/s1.
What are the key properties of 3-(4-methoxybutoxy)-6,6-dimethyl-8-[(2R,3R)-2,3,4-trihydroxybutoxy]naphtho[3,2-b][1]benzofuran-11-one?
3-(4-methoxybutoxy)-6,6-dimethyl-8-[(2R,3R)-2,3,4-trihydroxybutoxy]naphtho[3,2-b][1]benzofuran-11-one has a molecular weight of 484.55 g/mol, XLogP of 3.20, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxybutoxy)-6,6-dimethyl-8-[(2R,3R)-2,3,4-trihydroxybutoxy]naphtho[3,2-b][1]benzofuran-11-one is sourced from PubChem (CID 66835200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).