[(1R,2R,3S,5S,8R,9R,12R,13R,14S)-12-acetyloxy-13-(2-acetyloxypropan-2-yl)-5-hydroxy-2,10-dimethyl-6-methylidene-15,16-dioxatetracyclo[6.6.1.12,5.09,14]hexadec-10-en-3-yl] acetate

C26H36O9 — CID 71467208

IUPAC[(1R,2R,3S,5S,8R,9R,12R,13R,14S)-12-acetyloxy-13-(2-acetyloxypropan-2-yl)-5-hydroxy-2,10-dimethyl-6-methylidene-15,16-dioxatetracyclo[6.6.1.12,5.09,14]hexadec-10-en-3-yl] acetate
SMILESC=C1C[C@H]2O[C@H]([C@H]3[C@@H]2C(C)=C[C@@H](OC(C)=O)[C@@H]3C(C)(C)OC(C)=O)[C@]2(C)O[C@@]1(O)C[C@@H]2OC(C)=O
InChIInChI=1S/C26H36O9/c1-12-9-18(31-14(3)27)22(24(6,7)34-16(5)29)21-20(12)17-10-13(2)26(30)11-19(32-15(4)28)25(8,35-26)23(21)33-17/h9,17-23,30H,2,10-11H2,1,3-8H3/t17-,18-,19+,20-,21+,22+,23-,25-,26+/m1/s1
InChIKeySYJPWVKJMBTNBD-DCCVYKQZSA-N
MW492.57 g/mol
LogP2.59
Rot. Bonds4

About [(1R,2R,3S,5S,8R,9R,12R,13R,14S)-12-acetyloxy-13-(2-acetyloxypropan-2-yl)-5-hydroxy-2,10-dimethyl-6-methylidene-15,16-dioxatetracyclo[6.6.1.12,5.09,14]hexadec-10-en-3-yl] acetate

[(1R,2R,3S,5S,8R,9R,12R,13R,14S)-12-acetyloxy-13-(2-acetyloxypropan-2-yl)-5-hydroxy-2,10-dimethyl-6-methylidene-15,16-dioxatetracyclo[6.6.1.12,5.09,14]hexadec-10-en-3-yl] acetate (PubChem CID 71467208) has the molecular formula C26H36O9 and a molecular weight of 492.57 g/mol. Its IUPAC name is [(1R,2R,3S,5S,8R,9R,12R,13R,14S)-12-acetyloxy-13-(2-acetyloxypropan-2-yl)-5-hydroxy-2,10-dimethyl-6-methylidene-15,16-dioxatetracyclo[6.6.1.12,5.09,14]hexadec-10-en-3-yl] acetate.

Molecular Properties

Compound Name[(1R,2R,3S,5S,8R,9R,12R,13R,14S)-12-acetyloxy-13-(2-acetyloxypropan-2-yl)-5-hydroxy-2,10-dimethyl-6-methylidene-15,16-dioxatetracyclo[6.6.1.12,5.09,14]hexadec-10-en-3-yl] acetate
PubChem CID71467208
Molecular FormulaC26H36O9
Molecular Weight492.57 g/mol
Exact Mass492.24
IUPAC Name[(1R,2R,3S,5S,8R,9R,12R,13R,14S)-12-acetyloxy-13-(2-acetyloxypropan-2-yl)-5-hydroxy-2,10-dimethyl-6-methylidene-15,16-dioxatetracyclo[6.6.1.12,5.09,14]hexadec-10-en-3-yl] acetate
SMILESC=C1C[C@H]2O[C@H]([C@H]3[C@@H]2C(C)=C[C@@H](OC(C)=O)[C@@H]3C(C)(C)OC(C)=O)[C@]2(C)O[C@@]1(O)C[C@@H]2OC(C)=O
InChIInChI=1S/C26H36O9/c1-12-9-18(31-14(3)27)22(24(6,7)34-16(5)29)21-20(12)17-10-13(2)26(30)11-19(32-15(4)28)25(8,35-26)23(21)33-17/h9,17-23,30H,2,10-11H2,1,3-8H3/t17-,18-,19+,20-,21+,22+,23-,25-,26+/m1/s1
InChIKeySYJPWVKJMBTNBD-DCCVYKQZSA-N
XLogP2.59
TPSA117.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.57
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(1R,2R,3S,5S,8R,9R,12R,13R,14S)-12-acetyloxy-13-(2-acetyloxypropan-2-yl)-5-hydroxy-2,10-dimethyl-6-methylidene-15,16-dioxatetracyclo[6.6.1.12,5.09,14]hexadec-10-en-3-yl] acetate with MolForge

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Related Compounds

[(1R,2R,5S,6R,7S,8R,9R,10S,12Z)-5-acetyloxy-9-hydroxy-6-(2-hydroxypropan-2-yl)-3,9,13-trimethyl-15-oxatricyclo[6.6.1.02,7]pentadeca-3,12-dien-10-yl] acetate
CID 102458565
[(1R,2S,3R,4R,7R,8R,11S,14R)-4-acetyloxy-3-(2-acetyloxypropan-2-yl)-6,14-dimethyl-10-methylidene-14-triethylsilyloxy-15-oxatricyclo[6.6.1.02,7]pentadec-5-en-11-yl] acetate
CID 11541650
[(1R,2R,5R,6R,7S,8R,9R,10S,12Z)-5-acetyloxy-6-(2-acetyloxypropan-2-yl)-9-hydroxy-9,13-dimethyl-3-methylidene-15-oxatricyclo[6.6.1.02,7]pentadec-12-en-10-yl] acetate
CID 102458559
[(1R,2R,5R,6R,7S,8R,9R,10S)-5-acetyloxy-6-(2-acetyloxypropan-2-yl)-9-hydroxy-9,13-dimethyl-3-methylidene-15-oxatricyclo[6.6.1.02,7]pentadec-12-en-10-yl] acetate
CID 163023898
[5-acetyloxy-6-(2-acetyloxypropan-2-yl)-9-hydroxy-9,13-dimethyl-3-methylidene-15-oxatricyclo[6.6.1.02,7]pentadec-12-en-10-yl] acetate
CID 78077303
[(1R,2S,3R,4R,7R,8R,14R)-14-acetyloxy-3-(2-acetyloxypropan-2-yl)-10,14-dimethyl-6-methylidene-15-oxatricyclo[6.6.1.02,7]pentadec-10-en-4-yl] acetate
CID 162864024
[(1R,2S,3R,4R,7R,8R,10Z,14R)-14-acetyloxy-3-(2-acetyloxypropan-2-yl)-10,14-dimethyl-6-methylidene-15-oxatricyclo[6.6.1.02,7]pentadec-10-en-4-yl] acetate
CID 102458560
(9,12-dihydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-3-en-10-yl) acetate
CID 14061136
[(1R,2R,5S,6R,7R,8R,9R,10S)-5,9-dihydroxy-3,9,13-trimethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadeca-3,12-dien-10-yl] acetate
CID 162861523
[(1R,2R,6R,7R,8R,9R,10S,12Z)-9-hydroxy-6-[(2R)-1-hydroxypropan-2-yl]-3,9,13-trimethyl-15-oxatricyclo[6.6.1.02,7]pentadeca-3,12-dien-10-yl] acetate
CID 102259893
[(1S,2S,3R,4R,5R,8R,11S,12R,14R,17S)-4-acetyloxy-14-hydroxy-5,8,11-trimethyl-15-methylidene-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-12-yl] acetate
CID 163110933
[(1R,2R,3R,7S,8R,10S,11S,14R)-10,14-dihydroxy-6,10,14-trimethyl-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-5-en-11-yl] acetate
CID 134762171

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3S,5S,8R,9R,12R,13R,14S)-12-acetyloxy-13-(2-acetyloxypropan-2-yl)-5-hydroxy-2,10-dimethyl-6-methylidene-15,16-dioxatetracyclo[6.6.1.12,5.09,14]hexadec-10-en-3-yl] acetate?
The IUPAC name of [(1R,2R,3S,5S,8R,9R,12R,13R,14S)-12-acetyloxy-13-(2-acetyloxypropan-2-yl)-5-hydroxy-2,10-dimethyl-6-methylidene-15,16-dioxatetracyclo[6.6.1.12,5.09,14]hexadec-10-en-3-yl] acetate (CID 71467208) is [(1R,2R,3S,5S,8R,9R,12R,13R,14S)-12-acetyloxy-13-(2-acetyloxypropan-2-yl)-5-hydroxy-2,10-dimethyl-6-methylidene-15,16-dioxatetracyclo[6.6.1.12,5.09,14]hexadec-10-en-3-yl] acetate.
What is the SMILES notation for [(1R,2R,3S,5S,8R,9R,12R,13R,14S)-12-acetyloxy-13-(2-acetyloxypropan-2-yl)-5-hydroxy-2,10-dimethyl-6-methylidene-15,16-dioxatetracyclo[6.6.1.12,5.09,14]hexadec-10-en-3-yl] acetate?
The canonical SMILES for [(1R,2R,3S,5S,8R,9R,12R,13R,14S)-12-acetyloxy-13-(2-acetyloxypropan-2-yl)-5-hydroxy-2,10-dimethyl-6-methylidene-15,16-dioxatetracyclo[6.6.1.12,5.09,14]hexadec-10-en-3-yl] acetate is C=C1C[C@H]2O[C@H]([C@H]3[C@@H]2C(C)=C[C@@H](OC(C)=O)[C@@H]3C(C)(C)OC(C)=O)[C@]2(C)O[C@@]1(O)C[C@@H]2OC(C)=O.
What is the InChIKey of [(1R,2R,3S,5S,8R,9R,12R,13R,14S)-12-acetyloxy-13-(2-acetyloxypropan-2-yl)-5-hydroxy-2,10-dimethyl-6-methylidene-15,16-dioxatetracyclo[6.6.1.12,5.09,14]hexadec-10-en-3-yl] acetate?
The InChIKey is SYJPWVKJMBTNBD-DCCVYKQZSA-N. The full InChI is InChI=1S/C26H36O9/c1-12-9-18(31-14(3)27)22(24(6,7)34-16(5)29)21-20(12)17-10-13(2)26(30)11-19(32-15(4)28)25(8,35-26)23(21)33-17/h9,17-23,30H,2,10-11H2,1,3-8H3/t17-,18-,19+,20-,21+,22+,23-,25-,26+/m1/s1.
What are the key properties of [(1R,2R,3S,5S,8R,9R,12R,13R,14S)-12-acetyloxy-13-(2-acetyloxypropan-2-yl)-5-hydroxy-2,10-dimethyl-6-methylidene-15,16-dioxatetracyclo[6.6.1.12,5.09,14]hexadec-10-en-3-yl] acetate?
[(1R,2R,3S,5S,8R,9R,12R,13R,14S)-12-acetyloxy-13-(2-acetyloxypropan-2-yl)-5-hydroxy-2,10-dimethyl-6-methylidene-15,16-dioxatetracyclo[6.6.1.12,5.09,14]hexadec-10-en-3-yl] acetate has a molecular weight of 492.57 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3S,5S,8R,9R,12R,13R,14S)-12-acetyloxy-13-(2-acetyloxypropan-2-yl)-5-hydroxy-2,10-dimethyl-6-methylidene-15,16-dioxatetracyclo[6.6.1.12,5.09,14]hexadec-10-en-3-yl] acetate is sourced from PubChem (CID 71467208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).