(7,11-diacetyloxy-2,6,12-trimethyl-16-methylidene-3-tricyclo[7.5.2.012,15]hexadec-5-enyl) acetate

C26H38O6 — CID 162855722

IUPAC(7,11-diacetyloxy-2,6,12-trimethyl-16-methylidene-3-tricyclo[7.5.2.012,15]hexadec-5-enyl) acetate
SMILESC=C1C2CC(OC(C)=O)C(C)=CCC(OC(C)=O)C(C)C3CCC(C)(C(OC(C)=O)C2)C13
InChIInChI=1S/C26H38O6/c1-14-8-9-22(30-17(4)27)16(3)21-10-11-26(7)24(32-19(6)29)13-20(15(2)25(21)26)12-23(14)31-18(5)28/h8,16,20-25H,2,9-13H2,1,3-7H3
InChIKeyKMKCGFJCBRVWDE-UHFFFAOYSA-N
MW446.58 g/mol
LogP4.77
Rot. Bonds3

About (7,11-diacetyloxy-2,6,12-trimethyl-16-methylidene-3-tricyclo[7.5.2.012,15]hexadec-5-enyl) acetate

(7,11-diacetyloxy-2,6,12-trimethyl-16-methylidene-3-tricyclo[7.5.2.012,15]hexadec-5-enyl) acetate (PubChem CID 162855722) has the molecular formula C26H38O6 and a molecular weight of 446.58 g/mol. Its IUPAC name is (7,11-diacetyloxy-2,6,12-trimethyl-16-methylidene-3-tricyclo[7.5.2.012,15]hexadec-5-enyl) acetate.

Molecular Properties

Compound Name(7,11-diacetyloxy-2,6,12-trimethyl-16-methylidene-3-tricyclo[7.5.2.012,15]hexadec-5-enyl) acetate
PubChem CID162855722
Molecular FormulaC26H38O6
Molecular Weight446.58 g/mol
Exact Mass446.27
IUPAC Name(7,11-diacetyloxy-2,6,12-trimethyl-16-methylidene-3-tricyclo[7.5.2.012,15]hexadec-5-enyl) acetate
SMILESC=C1C2CC(OC(C)=O)C(C)=CCC(OC(C)=O)C(C)C3CCC(C)(C(OC(C)=O)C2)C13
InChIInChI=1S/C26H38O6/c1-14-8-9-22(30-17(4)27)16(3)21-10-11-26(7)24(32-19(6)29)13-20(15(2)25(21)26)12-23(14)31-18(5)28/h8,16,20-25H,2,9-13H2,1,3-7H3
InChIKeyKMKCGFJCBRVWDE-UHFFFAOYSA-N
XLogP4.77
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.58
LogP ≤ 54.77
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'}

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Related Compounds

(8-acetyloxy-3-hydroxy-4,9,13-trimethyl-16-methylidene-5-oxatetracyclo[8.5.2.04,6.013,17]heptadecan-14-yl) propanoate
CID 163094390
[(3aS,5aS,6S,9aS,9bS)-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-6-yl] acetate
CID 163014836
[(3aS,5aR,6R,9aS,9bS)-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-6-yl] acetate
CID 25171948
ethyl 2-[(1R,5S)-5-acetyloxy-4-methylcyclohex-3-en-1-yl]-2-methylcyclopropane-1-carboxylate
CID 167244113
[5-(2-acetyloxypropan-2-yl)-2-methylcyclohex-2-en-1-yl] acetate
CID 10083656
(5-acetyloxy-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-9-yl) acetate
CID 75111168
(2S)-1-[[(3R,3aS,5aR,6R,9aS,9bS)-6-acetyloxy-5a,9-dimethyl-2-oxo-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-3-yl]methyl]pyrrolidine-2-carboxylic acid
CID 10363911
5-(6-acetyloxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-methylpent-2-enoic acid
CID 162991598
[(1S,2R,4R,7E,9S,11S)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-9-yl] acetate
CID 163010377
[(3aS,5aR,6R,9aS,9bS)-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-6-yl] benzoate
CID 164623299
[(1S,2S,4S,5R,7E,9S,11E,14R,15R)-5-acetyloxy-14-hydroxy-4,8,12-trimethyl-16-methylidene-17-oxo-3,18-dioxatricyclo[13.3.0.02,4]octadeca-7,11-dien-9-yl] acetate
CID 16723450
[(1R,3R,6S,7S,10R,11R,12S,15S)-7,10,11-triacetyloxy-6,12,16-trimethyl-2-methylidene-3-tricyclo[7.5.2.012,15]hexadec-9(16)-enyl] acetate
CID 162859664

Frequently Asked Questions

What is the IUPAC name of (7,11-diacetyloxy-2,6,12-trimethyl-16-methylidene-3-tricyclo[7.5.2.012,15]hexadec-5-enyl) acetate?
The IUPAC name of (7,11-diacetyloxy-2,6,12-trimethyl-16-methylidene-3-tricyclo[7.5.2.012,15]hexadec-5-enyl) acetate (CID 162855722) is (7,11-diacetyloxy-2,6,12-trimethyl-16-methylidene-3-tricyclo[7.5.2.012,15]hexadec-5-enyl) acetate.
What is the SMILES notation for (7,11-diacetyloxy-2,6,12-trimethyl-16-methylidene-3-tricyclo[7.5.2.012,15]hexadec-5-enyl) acetate?
The canonical SMILES for (7,11-diacetyloxy-2,6,12-trimethyl-16-methylidene-3-tricyclo[7.5.2.012,15]hexadec-5-enyl) acetate is C=C1C2CC(OC(C)=O)C(C)=CCC(OC(C)=O)C(C)C3CCC(C)(C(OC(C)=O)C2)C13.
What is the InChIKey of (7,11-diacetyloxy-2,6,12-trimethyl-16-methylidene-3-tricyclo[7.5.2.012,15]hexadec-5-enyl) acetate?
The InChIKey is KMKCGFJCBRVWDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38O6/c1-14-8-9-22(30-17(4)27)16(3)21-10-11-26(7)24(32-19(6)29)13-20(15(2)25(21)26)12-23(14)31-18(5)28/h8,16,20-25H,2,9-13H2,1,3-7H3.
What are the key properties of (7,11-diacetyloxy-2,6,12-trimethyl-16-methylidene-3-tricyclo[7.5.2.012,15]hexadec-5-enyl) acetate?
(7,11-diacetyloxy-2,6,12-trimethyl-16-methylidene-3-tricyclo[7.5.2.012,15]hexadec-5-enyl) acetate has a molecular weight of 446.58 g/mol, XLogP of 4.77, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7,11-diacetyloxy-2,6,12-trimethyl-16-methylidene-3-tricyclo[7.5.2.012,15]hexadec-5-enyl) acetate is sourced from PubChem (CID 162855722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).