[(1R,3R,5S,7S,12R,13S,16S)-12-acetyloxy-16-(2-hydroxypropan-2-yl)-13-methyl-10-methylidene-2,6-dioxatetracyclo[11.3.0.01,3.05,7]hexadecan-5-yl]methyl acetate

C24H36O7 — CID 44583722

IUPAC[(1R,3R,5S,7S,12R,13S,16S)-12-acetyloxy-16-(2-hydroxypropan-2-yl)-13-methyl-10-methylidene-2,6-dioxatetracyclo[11.3.0.01,3.05,7]hexadecan-5-yl]methyl acetate
SMILESC=C1CC[C@@H]2O[C@]2(COC(C)=O)C[C@H]2O[C@@]23[C@H](C(C)(C)O)CC[C@@]3(C)[C@H](OC(C)=O)C1
InChIInChI=1S/C24H36O7/c1-14-7-8-18-23(30-18,13-28-15(2)25)12-20-24(31-20)17(21(4,5)27)9-10-22(24,6)19(11-14)29-16(3)26/h17-20,27H,1,7-13H2,2-6H3/t17-,18-,19+,20+,22-,23-,24-/m0/s1
InChIKeyJGNUHKAFRLWUOA-PXJJFVDNSA-N
MW436.55 g/mol
LogP3.07
Rot. Bonds4

About [(1R,3R,5S,7S,12R,13S,16S)-12-acetyloxy-16-(2-hydroxypropan-2-yl)-13-methyl-10-methylidene-2,6-dioxatetracyclo[11.3.0.01,3.05,7]hexadecan-5-yl]methyl acetate

[(1R,3R,5S,7S,12R,13S,16S)-12-acetyloxy-16-(2-hydroxypropan-2-yl)-13-methyl-10-methylidene-2,6-dioxatetracyclo[11.3.0.01,3.05,7]hexadecan-5-yl]methyl acetate (PubChem CID 44583722) has the molecular formula C24H36O7 and a molecular weight of 436.55 g/mol. Its IUPAC name is [(1R,3R,5S,7S,12R,13S,16S)-12-acetyloxy-16-(2-hydroxypropan-2-yl)-13-methyl-10-methylidene-2,6-dioxatetracyclo[11.3.0.01,3.05,7]hexadecan-5-yl]methyl acetate.

Molecular Properties

Compound Name[(1R,3R,5S,7S,12R,13S,16S)-12-acetyloxy-16-(2-hydroxypropan-2-yl)-13-methyl-10-methylidene-2,6-dioxatetracyclo[11.3.0.01,3.05,7]hexadecan-5-yl]methyl acetate
PubChem CID44583722
Molecular FormulaC24H36O7
Molecular Weight436.55 g/mol
Exact Mass436.25
IUPAC Name[(1R,3R,5S,7S,12R,13S,16S)-12-acetyloxy-16-(2-hydroxypropan-2-yl)-13-methyl-10-methylidene-2,6-dioxatetracyclo[11.3.0.01,3.05,7]hexadecan-5-yl]methyl acetate
SMILESC=C1CC[C@@H]2O[C@]2(COC(C)=O)C[C@H]2O[C@@]23[C@H](C(C)(C)O)CC[C@@]3(C)[C@H](OC(C)=O)C1
InChIInChI=1S/C24H36O7/c1-14-7-8-18-23(30-18,13-28-15(2)25)12-20-24(31-20)17(21(4,5)27)9-10-22(24,6)19(11-14)29-16(3)26/h17-20,27H,1,7-13H2,2-6H3/t17-,18-,19+,20+,22-,23-,24-/m0/s1
InChIKeyJGNUHKAFRLWUOA-PXJJFVDNSA-N
XLogP3.07
TPSA97.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.55
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1R,3R,5S,7S,12R,13S,16S)-12-acetyloxy-16-(2-hydroxypropan-2-yl)-13-methyl-10-methylidene-2,6-dioxatetracyclo[11.3.0.01,3.05,7]hexadecan-5-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

[(1R,3S,5S,7S,12S,13S,16S)-5-(hydroxymethyl)-16-(2-hydroxypropan-2-yl)-13-methyl-10-methylidene-2,6-dioxatetracyclo[11.3.0.01,3.05,7]hexadecan-12-yl] acetate
CID 135574023
5-(hydroxymethyl)-16-(2-hydroxypropan-2-yl)-13-methyl-10-methylidene-2,6-dioxatetracyclo[11.3.0.01,3.05,7]hexadecan-12-ol
CID 163113493
[(1R,2S,4R,6R,9E,11R)-2-acetyloxy-9-formyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-4-yl]methyl acetate
CID 162940933
[(2R,4R,9E)-2-hydroxy-9-methyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-4-yl]methyl acetate
CID 11823430
2-[(1R,3R,5E,12S,15S)-5-(hydroxymethyl)-12-methyl-9-methylidene-2-oxatricyclo[10.3.0.01,3]pentadec-5-en-15-yl]propan-2-ol
CID 11209417
[(1R,4R,6S,9R,10R,11R)-9-(2-hydroxypropan-2-yl)-1-methyl-10-[(Z)-2-methylbut-2-enoyl]oxy-5,12-dioxatricyclo[9.1.0.04,6]dodecan-6-yl]methyl (Z)-2-methylbut-2-enoate
CID 162905516
(1-tert-butylcyclopropyl)methyl acetate
CID 89402636
(2,2-dimethyl-3-methylidene-1-bicyclo[2.2.1]heptanyl)methyl acetate
CID 155673445
(10-formyl-1,5-dimethyl-6-oxatricyclo[10.1.0.05,7]tridec-10-en-2-yl) acetate
CID 162821397
[(1R,2R,5S,7S,10E,12S)-10-formyl-1,5-dimethyl-6-oxatricyclo[10.1.0.05,7]tridec-10-en-2-yl] acetate
CID 91810639
(14-acetyloxy-7,11,16-trimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-6-yl)methyl acetate
CID 4212984
2-methylbutan-2-yl 1-methyl-4-methylidenecyclohexane-1-carboxylate
CID 90364766

Frequently Asked Questions

What is the IUPAC name of [(1R,3R,5S,7S,12R,13S,16S)-12-acetyloxy-16-(2-hydroxypropan-2-yl)-13-methyl-10-methylidene-2,6-dioxatetracyclo[11.3.0.01,3.05,7]hexadecan-5-yl]methyl acetate?
The IUPAC name of [(1R,3R,5S,7S,12R,13S,16S)-12-acetyloxy-16-(2-hydroxypropan-2-yl)-13-methyl-10-methylidene-2,6-dioxatetracyclo[11.3.0.01,3.05,7]hexadecan-5-yl]methyl acetate (CID 44583722) is [(1R,3R,5S,7S,12R,13S,16S)-12-acetyloxy-16-(2-hydroxypropan-2-yl)-13-methyl-10-methylidene-2,6-dioxatetracyclo[11.3.0.01,3.05,7]hexadecan-5-yl]methyl acetate.
What is the SMILES notation for [(1R,3R,5S,7S,12R,13S,16S)-12-acetyloxy-16-(2-hydroxypropan-2-yl)-13-methyl-10-methylidene-2,6-dioxatetracyclo[11.3.0.01,3.05,7]hexadecan-5-yl]methyl acetate?
The canonical SMILES for [(1R,3R,5S,7S,12R,13S,16S)-12-acetyloxy-16-(2-hydroxypropan-2-yl)-13-methyl-10-methylidene-2,6-dioxatetracyclo[11.3.0.01,3.05,7]hexadecan-5-yl]methyl acetate is C=C1CC[C@@H]2O[C@]2(COC(C)=O)C[C@H]2O[C@@]23[C@H](C(C)(C)O)CC[C@@]3(C)[C@H](OC(C)=O)C1.
What is the InChIKey of [(1R,3R,5S,7S,12R,13S,16S)-12-acetyloxy-16-(2-hydroxypropan-2-yl)-13-methyl-10-methylidene-2,6-dioxatetracyclo[11.3.0.01,3.05,7]hexadecan-5-yl]methyl acetate?
The InChIKey is JGNUHKAFRLWUOA-PXJJFVDNSA-N. The full InChI is InChI=1S/C24H36O7/c1-14-7-8-18-23(30-18,13-28-15(2)25)12-20-24(31-20)17(21(4,5)27)9-10-22(24,6)19(11-14)29-16(3)26/h17-20,27H,1,7-13H2,2-6H3/t17-,18-,19+,20+,22-,23-,24-/m0/s1.
What are the key properties of [(1R,3R,5S,7S,12R,13S,16S)-12-acetyloxy-16-(2-hydroxypropan-2-yl)-13-methyl-10-methylidene-2,6-dioxatetracyclo[11.3.0.01,3.05,7]hexadecan-5-yl]methyl acetate?
[(1R,3R,5S,7S,12R,13S,16S)-12-acetyloxy-16-(2-hydroxypropan-2-yl)-13-methyl-10-methylidene-2,6-dioxatetracyclo[11.3.0.01,3.05,7]hexadecan-5-yl]methyl acetate has a molecular weight of 436.55 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,5S,7S,12R,13S,16S)-12-acetyloxy-16-(2-hydroxypropan-2-yl)-13-methyl-10-methylidene-2,6-dioxatetracyclo[11.3.0.01,3.05,7]hexadecan-5-yl]methyl acetate is sourced from PubChem (CID 44583722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).