[3-(acetyloxymethyl)-5-[2-(acetyloxymethyl)-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]pent-2-enyl] acetate

C26H40O6 — CID 163034449

IUPAC[3-(acetyloxymethyl)-5-[2-(acetyloxymethyl)-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]pent-2-enyl] acetate
SMILESCC(=O)OCC=C(CCC1(C)C(COC(C)=O)CCC2(C)C(C)=CCCC21)COC(C)=O
InChIInChI=1S/C26H40O6/c1-18-8-7-9-24-25(18,5)14-11-23(17-32-21(4)29)26(24,6)13-10-22(16-31-20(3)28)12-15-30-19(2)27/h8,12,23-24H,7,9-11,13-17H2,1-6H3
InChIKeyVZYHKGPSZOJCQH-UHFFFAOYSA-N
MW448.60 g/mol
LogP5.16
Rot. Bonds9

About [3-(acetyloxymethyl)-5-[2-(acetyloxymethyl)-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]pent-2-enyl] acetate

[3-(acetyloxymethyl)-5-[2-(acetyloxymethyl)-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]pent-2-enyl] acetate (PubChem CID 163034449) has the molecular formula C26H40O6 and a molecular weight of 448.60 g/mol. Its IUPAC name is [3-(acetyloxymethyl)-5-[2-(acetyloxymethyl)-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]pent-2-enyl] acetate.

Molecular Properties

Compound Name[3-(acetyloxymethyl)-5-[2-(acetyloxymethyl)-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]pent-2-enyl] acetate
PubChem CID163034449
Molecular FormulaC26H40O6
Molecular Weight448.60 g/mol
Exact Mass448.28
IUPAC Name[3-(acetyloxymethyl)-5-[2-(acetyloxymethyl)-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]pent-2-enyl] acetate
SMILESCC(=O)OCC=C(CCC1(C)C(COC(C)=O)CCC2(C)C(C)=CCCC21)COC(C)=O
InChIInChI=1S/C26H40O6/c1-18-8-7-9-24-25(18,5)14-11-23(17-32-21(4)29)26(24,6)13-10-22(16-31-20(3)28)12-15-30-19(2)27/h8,12,23-24H,7,9-11,13-17H2,1-6H3
InChIKeyVZYHKGPSZOJCQH-UHFFFAOYSA-N
XLogP5.16
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.60
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [3-(acetyloxymethyl)-5-[2-(acetyloxymethyl)-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]pent-2-enyl] 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

4-O-[[(1R,2R,4aR,8aR)-1-[(E)-5-acetyloxy-3-methylpent-3-enyl]-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]methyl] 1-O-methyl butanedioate
CID 162846505
[(Z)-5-[(1S,2R,4aR,8aR)-5-(acetyloxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-(acetyloxymethyl)pent-2-enyl] acetate
CID 162907155
[5-(1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)-3-methylpent-2-enyl] acetate
CID 162973915
4-O-[[1-[5-[4-[[1-(5-hydroxy-3-methylpent-3-enyl)-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]methoxy]-4-oxobutanoyl]oxy-3-methylpent-3-enyl]-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]methyl] 1-O-methyl butanedioate
CID 162902899
[5-[2-(acetyloxymethyl)-1,4a,5-trimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpent-2-enyl] acetate
CID 162888777
4-O-[[(1R,2R,4aR,8aR)-1,4a,5-trimethyl-1-[(E)-3-methyl-5-tetracosanoyloxypent-3-enyl]-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]methyl] 1-O-methyl butanedioate
CID 162844409
[(1R,2R,4aR,8aR)-1,4a,5-trimethyl-1-(3-methylidenepent-4-enyl)-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]methanol
CID 100916653
(Z)-5-[(1S,2R,4aR,8aR)-2-(hydroxymethyl)-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enal
CID 162980217
[(E)-5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-(hydroxymethyl)pent-2-enyl] icosanoate
CID 162900343
[(E)-5-[(1S,2R,4aR,5R,6R,7R,8aR)-5-acetyloxy-6,7-dihydroxy-1,2,4a,5-tetramethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-(acetyloxymethyl)pent-2-enyl] acetate
CID 162923222
(4,5-diacetyloxy-3-hydroxyoxan-2-yl) 1-(5-acetyloxy-3-methylpent-3-enyl)-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalene-2-carboxylate
CID 163085539
1,4a,5-trimethyl-1-(3-oxobutyl)-2,3,4,7,8,8a-hexahydronaphthalene-2-carboxylic acid
CID 162975926

Frequently Asked Questions

What is the IUPAC name of [3-(acetyloxymethyl)-5-[2-(acetyloxymethyl)-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]pent-2-enyl] acetate?
The IUPAC name of [3-(acetyloxymethyl)-5-[2-(acetyloxymethyl)-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]pent-2-enyl] acetate (CID 163034449) is [3-(acetyloxymethyl)-5-[2-(acetyloxymethyl)-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]pent-2-enyl] acetate.
What is the SMILES notation for [3-(acetyloxymethyl)-5-[2-(acetyloxymethyl)-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]pent-2-enyl] acetate?
The canonical SMILES for [3-(acetyloxymethyl)-5-[2-(acetyloxymethyl)-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]pent-2-enyl] acetate is CC(=O)OCC=C(CCC1(C)C(COC(C)=O)CCC2(C)C(C)=CCCC21)COC(C)=O.
What is the InChIKey of [3-(acetyloxymethyl)-5-[2-(acetyloxymethyl)-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]pent-2-enyl] acetate?
The InChIKey is VZYHKGPSZOJCQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40O6/c1-18-8-7-9-24-25(18,5)14-11-23(17-32-21(4)29)26(24,6)13-10-22(16-31-20(3)28)12-15-30-19(2)27/h8,12,23-24H,7,9-11,13-17H2,1-6H3.
What are the key properties of [3-(acetyloxymethyl)-5-[2-(acetyloxymethyl)-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]pent-2-enyl] acetate?
[3-(acetyloxymethyl)-5-[2-(acetyloxymethyl)-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]pent-2-enyl] acetate has a molecular weight of 448.60 g/mol, XLogP of 5.16, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(acetyloxymethyl)-5-[2-(acetyloxymethyl)-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]pent-2-enyl] acetate is sourced from PubChem (CID 163034449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).