[6-hydroxy-8-(hydroxymethyl)-3,4a,8-trimethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-1,2,5,6,7,8a-hexahydronaphthalen-1-yl] acetate

C22H32O6 — CID 162960737

IUPAC[6-hydroxy-8-(hydroxymethyl)-3,4a,8-trimethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-1,2,5,6,7,8a-hexahydronaphthalen-1-yl] acetate
SMILESCC(=O)OC1CC(C)=C(CCC2=CC(=O)OC2)C2(C)CC(O)CC(C)(CO)C12
InChIInChI=1S/C22H32O6/c1-13-7-18(28-14(2)24)20-21(3,12-23)9-16(25)10-22(20,4)17(13)6-5-15-8-19(26)27-11-15/h8,16,18,20,23,25H,5-7,9-12H2,1-4H3
InChIKeySSHXEFFLUHQYJI-UHFFFAOYSA-N
MW392.49 g/mol
LogP2.68
Rot. Bonds5

About [6-hydroxy-8-(hydroxymethyl)-3,4a,8-trimethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-1,2,5,6,7,8a-hexahydronaphthalen-1-yl] acetate

[6-hydroxy-8-(hydroxymethyl)-3,4a,8-trimethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-1,2,5,6,7,8a-hexahydronaphthalen-1-yl] acetate (PubChem CID 162960737) has the molecular formula C22H32O6 and a molecular weight of 392.49 g/mol. Its IUPAC name is [6-hydroxy-8-(hydroxymethyl)-3,4a,8-trimethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-1,2,5,6,7,8a-hexahydronaphthalen-1-yl] acetate.

Molecular Properties

Compound Name[6-hydroxy-8-(hydroxymethyl)-3,4a,8-trimethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-1,2,5,6,7,8a-hexahydronaphthalen-1-yl] acetate
PubChem CID162960737
Molecular FormulaC22H32O6
Molecular Weight392.49 g/mol
Exact Mass392.22
IUPAC Name[6-hydroxy-8-(hydroxymethyl)-3,4a,8-trimethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-1,2,5,6,7,8a-hexahydronaphthalen-1-yl] acetate
SMILESCC(=O)OC1CC(C)=C(CCC2=CC(=O)OC2)C2(C)CC(O)CC(C)(CO)C12
InChIInChI=1S/C22H32O6/c1-13-7-18(28-14(2)24)20-21(3,12-23)9-16(25)10-22(20,4)17(13)6-5-15-8-19(26)27-11-15/h8,16,18,20,23,25H,5-7,9-12H2,1-4H3
InChIKeySSHXEFFLUHQYJI-UHFFFAOYSA-N
XLogP2.68
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.49
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [6-hydroxy-8-(hydroxymethyl)-3,4a,8-trimethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-1,2,5,6,7,8a-hexahydronaphthalen-1-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-hydroxy-8-(hydroxymethyl)-3,4a,8-trimethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-1,2,5,6,7,8a-hexahydronaphthalen-1-yl] acetate?
The IUPAC name of [6-hydroxy-8-(hydroxymethyl)-3,4a,8-trimethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-1,2,5,6,7,8a-hexahydronaphthalen-1-yl] acetate (CID 162960737) is [6-hydroxy-8-(hydroxymethyl)-3,4a,8-trimethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-1,2,5,6,7,8a-hexahydronaphthalen-1-yl] acetate.
What is the SMILES notation for [6-hydroxy-8-(hydroxymethyl)-3,4a,8-trimethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-1,2,5,6,7,8a-hexahydronaphthalen-1-yl] acetate?
The canonical SMILES for [6-hydroxy-8-(hydroxymethyl)-3,4a,8-trimethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-1,2,5,6,7,8a-hexahydronaphthalen-1-yl] acetate is CC(=O)OC1CC(C)=C(CCC2=CC(=O)OC2)C2(C)CC(O)CC(C)(CO)C12.
What is the InChIKey of [6-hydroxy-8-(hydroxymethyl)-3,4a,8-trimethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-1,2,5,6,7,8a-hexahydronaphthalen-1-yl] acetate?
The InChIKey is SSHXEFFLUHQYJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O6/c1-13-7-18(28-14(2)24)20-21(3,12-23)9-16(25)10-22(20,4)17(13)6-5-15-8-19(26)27-11-15/h8,16,18,20,23,25H,5-7,9-12H2,1-4H3.
What are the key properties of [6-hydroxy-8-(hydroxymethyl)-3,4a,8-trimethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-1,2,5,6,7,8a-hexahydronaphthalen-1-yl] acetate?
[6-hydroxy-8-(hydroxymethyl)-3,4a,8-trimethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-1,2,5,6,7,8a-hexahydronaphthalen-1-yl] acetate has a molecular weight of 392.49 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-hydroxy-8-(hydroxymethyl)-3,4a,8-trimethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-1,2,5,6,7,8a-hexahydronaphthalen-1-yl] acetate is sourced from PubChem (CID 162960737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).