[3,4-diacetyloxy-1-[2-(furan-3-yl)ethyl]-2,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl acetate

C26H36O7 — CID 162844116

IUPAC[3,4-diacetyloxy-1-[2-(furan-3-yl)ethyl]-2,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl acetate
SMILESCC(=O)OCC1(CCc2ccoc2)C(C)C(OC(C)=O)C(OC(C)=O)C2(C)C(C)=CCCC12
InChIInChI=1S/C26H36O7/c1-16-8-7-9-22-25(16,6)24(33-20(5)29)23(32-19(4)28)17(2)26(22,15-31-18(3)27)12-10-21-11-13-30-14-21/h8,11,13-14,17,22-24H,7,9-10,12,15H2,1-6H3
InChIKeyJZLBWRRSKXMEQB-UHFFFAOYSA-N
MW460.57 g/mol
LogP4.64
Rot. Bonds7

About [3,4-diacetyloxy-1-[2-(furan-3-yl)ethyl]-2,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl acetate

[3,4-diacetyloxy-1-[2-(furan-3-yl)ethyl]-2,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl acetate (PubChem CID 162844116) has the molecular formula C26H36O7 and a molecular weight of 460.57 g/mol. Its IUPAC name is [3,4-diacetyloxy-1-[2-(furan-3-yl)ethyl]-2,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl acetate.

Molecular Properties

Compound Name[3,4-diacetyloxy-1-[2-(furan-3-yl)ethyl]-2,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl acetate
PubChem CID162844116
Molecular FormulaC26H36O7
Molecular Weight460.57 g/mol
Exact Mass460.25
IUPAC Name[3,4-diacetyloxy-1-[2-(furan-3-yl)ethyl]-2,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl acetate
SMILESCC(=O)OCC1(CCc2ccoc2)C(C)C(OC(C)=O)C(OC(C)=O)C2(C)C(C)=CCCC12
InChIInChI=1S/C26H36O7/c1-16-8-7-9-22-25(16,6)24(33-20(5)29)23(32-19(4)28)17(2)26(22,15-31-18(3)27)12-10-21-11-13-30-14-21/h8,11,13-14,17,22-24H,7,9-10,12,15H2,1-6H3
InChIKeyJZLBWRRSKXMEQB-UHFFFAOYSA-N
XLogP4.64
TPSA92.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.57
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [3,4-diacetyloxy-1-[2-(furan-3-yl)ethyl]-2,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[6,7-diacetyloxy-4-[2-(furan-3-yl)ethyl]-5,7a,7b-trimethyl-2,3,3a,5,6,7-hexahydro-1aH-naphtho[1,2-b]oxiren-4-yl]methyl acetate
CID 163036168
[(1R,2R,4aR)-1-[2-(furan-3-yl)ethyl]-2,4a,5-trimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]methyl acetate
CID 10832263
[1-[2-(furan-3-yl)ethyl]-2,4a,5-trimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]methyl acetate
CID 85282816
[(1S,2R,3S,4R,8aR)-2-acetyloxy-4-[2-(furan-3-yl)-2-oxoethyl]-3,4,8,8a-tetramethyl-1,2,3,4a,5,6-hexahydronaphthalen-1-yl] (E)-2-methylbut-2-enoate
CID 23955899
(2R,3S,4S,4aS,8aR)-4-[2-(furan-3-yl)ethyl]-4-(hydroxymethyl)-3,8,8a-trimethyl-1,2,3,4a,5,6-hexahydronaphthalen-2-ol
CID 25195057
[(4aR,5S,6R,8aS)-8a-(acetyloxymethyl)-5-[2-(furan-3-yl)ethyl]-5,6-dimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl acetate
CID 162998921
(4aS,5S,6R,8aR)-8a-(acetyloxymethyl)-5-[2-(furan-3-yl)ethyl]-5,6-dimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate
CID 7330553
methyl (1R,2R,4aR,8aR)-1-[2-(furan-3-yl)ethyl]-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalene-2-carboxylate
CID 14262650
[(1aR,3aS,4S,5S,6S,7R,7aS,7bS)-7-acetyloxy-4-formyl-4-[2-(furan-3-yl)ethyl]-5,7a,7b-trimethyl-2,3,3a,5,6,7-hexahydro-1aH-naphtho[1,2-b]oxiren-6-yl] acetate
CID 163185386
3-[2-[(1R,2R,4aR,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]furan
CID 132987739
[(1R,4S,5R)-4-[2-(furan-3-yl)ethyl]-3,4,5-trimethylcyclohex-2-en-1-yl] acetate
CID 25180520
[(3S,4R,4aR,5R,7S,8R,8aR)-3-acetyloxy-8-[2-(furan-3-yl)ethyl]-5-hydroxy-7,8-dimethyl-6-oxospiro[1,2,3,5,7,8a-hexahydronaphthalene-4,2'-oxirane]-4a-yl]methyl acetate
CID 14845536

Frequently Asked Questions

What is the IUPAC name of [3,4-diacetyloxy-1-[2-(furan-3-yl)ethyl]-2,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl acetate?
The IUPAC name of [3,4-diacetyloxy-1-[2-(furan-3-yl)ethyl]-2,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl acetate (CID 162844116) is [3,4-diacetyloxy-1-[2-(furan-3-yl)ethyl]-2,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl acetate.
What is the SMILES notation for [3,4-diacetyloxy-1-[2-(furan-3-yl)ethyl]-2,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl acetate?
The canonical SMILES for [3,4-diacetyloxy-1-[2-(furan-3-yl)ethyl]-2,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl acetate is CC(=O)OCC1(CCc2ccoc2)C(C)C(OC(C)=O)C(OC(C)=O)C2(C)C(C)=CCCC12.
What is the InChIKey of [3,4-diacetyloxy-1-[2-(furan-3-yl)ethyl]-2,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl acetate?
The InChIKey is JZLBWRRSKXMEQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36O7/c1-16-8-7-9-22-25(16,6)24(33-20(5)29)23(32-19(4)28)17(2)26(22,15-31-18(3)27)12-10-21-11-13-30-14-21/h8,11,13-14,17,22-24H,7,9-10,12,15H2,1-6H3.
What are the key properties of [3,4-diacetyloxy-1-[2-(furan-3-yl)ethyl]-2,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl acetate?
[3,4-diacetyloxy-1-[2-(furan-3-yl)ethyl]-2,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl acetate has a molecular weight of 460.57 g/mol, XLogP of 4.64, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4-diacetyloxy-1-[2-(furan-3-yl)ethyl]-2,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl acetate is sourced from PubChem (CID 162844116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).