(2,6-diacetyloxy-5,9,14-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl)methyl acetate

C26H38O6 — CID 5216820

IUPAC(2,6-diacetyloxy-5,9,14-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl)methyl acetate
SMILESCC(=O)OCC1(C)C(OC(C)=O)CCC2(C)C1CC(OC(C)=O)C13C=C(C)C(CCC21)C3
InChIInChI=1S/C26H38O6/c1-15-12-26-13-19(15)7-8-20(26)24(5)10-9-22(31-17(3)28)25(6,14-30-16(2)27)21(24)11-23(26)32-18(4)29/h12,19-23H,7-11,13-14H2,1-6H3
InChIKeyZBKKRIKPUBNSTL-UHFFFAOYSA-N
MW446.58 g/mol
LogP4.60
Rot. Bonds4

About (2,6-diacetyloxy-5,9,14-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl)methyl acetate

(2,6-diacetyloxy-5,9,14-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl)methyl acetate (PubChem CID 5216820) has the molecular formula C26H38O6 and a molecular weight of 446.58 g/mol. Its IUPAC name is (2,6-diacetyloxy-5,9,14-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl)methyl acetate.

Molecular Properties

Compound Name(2,6-diacetyloxy-5,9,14-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl)methyl acetate
PubChem CID5216820
Molecular FormulaC26H38O6
Molecular Weight446.58 g/mol
Exact Mass446.27
IUPAC Name(2,6-diacetyloxy-5,9,14-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl)methyl acetate
SMILESCC(=O)OCC1(C)C(OC(C)=O)CCC2(C)C1CC(OC(C)=O)C13C=C(C)C(CCC21)C3
InChIInChI=1S/C26H38O6/c1-15-12-26-13-19(15)7-8-20(26)24(5)10-9-22(31-17(3)28)25(6,14-30-16(2)27)21(24)11-23(26)32-18(4)29/h12,19-23H,7-11,13-14H2,1-6H3
InChIKeyZBKKRIKPUBNSTL-UHFFFAOYSA-N
XLogP4.60
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.58
LogP ≤ 54.60
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 (2,6-diacetyloxy-5,9,14-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl)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

(2,6,16-triacetyloxy-5,9,13-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl)methyl acetate
CID 4138497
[(1S,2S,4R,5S,6R,9S,10S,13S)-5-(acetyloxymethyl)-2-hydroxy-5,9-dimethyl-14-methylidene-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] propanoate
CID 44584558
ethyl 2-[[(4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-acetyloxy-9-(acetyloxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]acetate
CID 15403110
10-acetyloxy-9-(acetyloxymethyl)-2,2,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-4a-carboxylic acid
CID 4529703
(2S,4aR,6aR,6aS,6bR,8aR,9R,12aR,14bS)-10-acetyloxy-9-(acetyloxymethyl)-4a-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid
CID 102146742
[(4aS,6aS,6bR,8aR,10S,12aR,14aS,14bR)-10-acetyloxy-2,2,6b,9,9,12a,14a-heptamethyl-1,3,4,5,6a,7,8,8a,10,11,12,13,14,14b-tetradecahydropicen-4a-yl]methyl acetate
CID 11944615
10-acetyloxy-9-(acetyloxymethyl)-1-hydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 85400193
[(4aR,6aR,6bR,8aS,10S,12aS,14aS,14bR)-10-acetyloxy-2,2,6b,9,9,12a-hexamethyl-3,4,5,6a,7,8,8a,10,11,12,13,14,14a,14b-tetradecahydro-1H-picen-4a-yl]methyl acetate
CID 163079198
[5-acetyloxy-6-(acetyloxymethyl)-2,6,10-trimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-9-yl] propanoate
CID 85090736
[(1R,2S,5S,6R,7R,9S,10S)-5-acetyloxy-6-(acetyloxymethyl)-2,6,10-trimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-9-yl] propanoate
CID 10507479
[(4aS,5S,6aR,6aS,6bR,8aR,10S,12aR,14bS)-5,10-diacetyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]methyl acetate
CID 15382798
[(2S,5S,6S,9S,10S,18R)-5,9-diacetyloxy-18-hydroxy-2,6,10-trimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-6-yl]methyl acetate
CID 148934030

Frequently Asked Questions

What is the IUPAC name of (2,6-diacetyloxy-5,9,14-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl)methyl acetate?
The IUPAC name of (2,6-diacetyloxy-5,9,14-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl)methyl acetate (CID 5216820) is (2,6-diacetyloxy-5,9,14-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl)methyl acetate.
What is the SMILES notation for (2,6-diacetyloxy-5,9,14-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl)methyl acetate?
The canonical SMILES for (2,6-diacetyloxy-5,9,14-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl)methyl acetate is CC(=O)OCC1(C)C(OC(C)=O)CCC2(C)C1CC(OC(C)=O)C13C=C(C)C(CCC21)C3.
What is the InChIKey of (2,6-diacetyloxy-5,9,14-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl)methyl acetate?
The InChIKey is ZBKKRIKPUBNSTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38O6/c1-15-12-26-13-19(15)7-8-20(26)24(5)10-9-22(31-17(3)28)25(6,14-30-16(2)27)21(24)11-23(26)32-18(4)29/h12,19-23H,7-11,13-14H2,1-6H3.
What are the key properties of (2,6-diacetyloxy-5,9,14-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl)methyl acetate?
(2,6-diacetyloxy-5,9,14-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl)methyl acetate has a molecular weight of 446.58 g/mol, XLogP of 4.60, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-diacetyloxy-5,9,14-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl)methyl acetate is sourced from PubChem (CID 5216820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).