(2,16-diacetyloxy-5,5,9-trimethyl-14-methylidene-15-oxo-8-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) acetate

C26H36O7 — CID 14313610

IUPAC(2,16-diacetyloxy-5,5,9-trimethyl-14-methylidene-15-oxo-8-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) acetate
SMILESC=C1C(=O)C23C(OC(C)=O)CC4C(C)(C)CCC(OC(C)=O)C4(C)C2CCC1C3OC(C)=O
InChIInChI=1S/C26H36O7/c1-13-17-8-9-18-25(7)19(24(5,6)11-10-20(25)31-14(2)27)12-21(32-15(3)28)26(18,22(13)30)23(17)33-16(4)29/h17-21,23H,1,8-12H2,2-7H3
InChIKeyAXJMDVBISSHYGL-UHFFFAOYSA-N
MW460.57 g/mol
LogP3.78
Rot. Bonds3

About (2,16-diacetyloxy-5,5,9-trimethyl-14-methylidene-15-oxo-8-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) acetate

(2,16-diacetyloxy-5,5,9-trimethyl-14-methylidene-15-oxo-8-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) acetate (PubChem CID 14313610) has the molecular formula C26H36O7 and a molecular weight of 460.57 g/mol. Its IUPAC name is (2,16-diacetyloxy-5,5,9-trimethyl-14-methylidene-15-oxo-8-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) acetate.

Molecular Properties

Compound Name(2,16-diacetyloxy-5,5,9-trimethyl-14-methylidene-15-oxo-8-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) acetate
PubChem CID14313610
Molecular FormulaC26H36O7
Molecular Weight460.57 g/mol
Exact Mass460.25
IUPAC Name(2,16-diacetyloxy-5,5,9-trimethyl-14-methylidene-15-oxo-8-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) acetate
SMILESC=C1C(=O)C23C(OC(C)=O)CC4C(C)(C)CCC(OC(C)=O)C4(C)C2CCC1C3OC(C)=O
InChIInChI=1S/C26H36O7/c1-13-17-8-9-18-25(7)19(24(5,6)11-10-20(25)31-14(2)27)12-21(32-15(3)28)26(18,22(13)30)23(17)33-16(4)29/h17-21,23H,1,8-12H2,2-7H3
InChIKeyAXJMDVBISSHYGL-UHFFFAOYSA-N
XLogP3.78
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.57
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2,11,16-triacetyloxy-9-formyl-5,5-dimethyl-14-methylidene-15-oxo-8-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) acetate
CID 5099214
[(1S,3S,5S,8S,9S,11R,15R,16R,17R)-3,16,17-triacetyloxy-12,12-dimethyl-6-methylidene-7-oxo-15-pentacyclo[7.6.1.15,8.01,11.02,8]heptadecanyl] acetate
CID 50741846
[(1S,2R,4S,6S,9R,10S,13S,16R)-2-acetyloxy-16-hydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
CID 11567923
[(1R,2R,6R,8R,12R,13R,15S,17S)-15-acetyloxy-4,4,9,9,13-pentamethyl-18-methylidene-19-oxo-3,5-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecan-12-yl] acetate
CID 50741842
[(1S,2S,3S,5S,8S,9S,11R,15R,16S,18R)-3,16,18-triacetyloxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl] acetate
CID 98101749
[(1R,2R,4R,8R,9R,10R,11S,13R,16S)-2,11,16-triacetyloxy-13-hydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-8-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
CID 95242399
[(1R,2R,4R,8R,9R,10R,11S,13R,16S)-2,11,13,16-tetraacetyloxy-5,5,9-trimethyl-14-methylidene-15-oxo-8-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
CID 95242394
(18-acetyloxy-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl) acetate
CID 162899599
[(1R,2R,4S,9R,10S,13R)-2-hydroxy-5,5,9-trimethyl-14-methylidene-6,15-dioxo-16-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
CID 156620293
[(4R,8R,9R,13R)-11-acetyloxy-2,13,16-trihydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-8-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
CID 146028214
[(1R,3S,4R,5R,6R,10R,12R,13S,14S)-3,12-diacetyloxy-5,9,9,16,16-pentamethyl-18-methylidene-19-oxo-15,17-dioxapentacyclo[11.4.2.01,14.04,13.05,10]nonadecan-6-yl] acetate
CID 124767680
[(1R,2S,3S,4R,8S,9S,10S,13S,16R)-8-acetyloxy-2,3-dihydroxy-2-methoxy-5,5,9-trimethyl-14-methylidene-15-oxo-16-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] 4-methylbenzoate
CID 163867803

Frequently Asked Questions

What is the IUPAC name of (2,16-diacetyloxy-5,5,9-trimethyl-14-methylidene-15-oxo-8-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) acetate?
The IUPAC name of (2,16-diacetyloxy-5,5,9-trimethyl-14-methylidene-15-oxo-8-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) acetate (CID 14313610) is (2,16-diacetyloxy-5,5,9-trimethyl-14-methylidene-15-oxo-8-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) acetate.
What is the SMILES notation for (2,16-diacetyloxy-5,5,9-trimethyl-14-methylidene-15-oxo-8-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) acetate?
The canonical SMILES for (2,16-diacetyloxy-5,5,9-trimethyl-14-methylidene-15-oxo-8-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) acetate is C=C1C(=O)C23C(OC(C)=O)CC4C(C)(C)CCC(OC(C)=O)C4(C)C2CCC1C3OC(C)=O.
What is the InChIKey of (2,16-diacetyloxy-5,5,9-trimethyl-14-methylidene-15-oxo-8-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) acetate?
The InChIKey is AXJMDVBISSHYGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36O7/c1-13-17-8-9-18-25(7)19(24(5,6)11-10-20(25)31-14(2)27)12-21(32-15(3)28)26(18,22(13)30)23(17)33-16(4)29/h17-21,23H,1,8-12H2,2-7H3.
What are the key properties of (2,16-diacetyloxy-5,5,9-trimethyl-14-methylidene-15-oxo-8-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) acetate?
(2,16-diacetyloxy-5,5,9-trimethyl-14-methylidene-15-oxo-8-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) acetate has a molecular weight of 460.57 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,16-diacetyloxy-5,5,9-trimethyl-14-methylidene-15-oxo-8-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) acetate is sourced from PubChem (CID 14313610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).