[(2S,4S,6S,12R,13S)-13-acetyloxy-4,15-dimethyl-12-[(2R)-2-methyloxiran-2-yl]-8-oxo-3,7,17-trioxatetracyclo[12.2.1.16,9.02,4]octadeca-1(16),9(18),14-trien-10-yl] acetate

C24H28O9 — CID 163186096

IUPAC[(2S,4S,6S,12R,13S)-13-acetyloxy-4,15-dimethyl-12-[(2R)-2-methyloxiran-2-yl]-8-oxo-3,7,17-trioxatetracyclo[12.2.1.16,9.02,4]octadeca-1(16),9(18),14-trien-10-yl] acetate
SMILESCC(=O)OC1C[C@@H]([C@]2(C)CO2)[C@H](OC(C)=O)c2oc(cc2C)[C@H]2O[C@@]2(C)C[C@H]2C=C1C(=O)O2
InChIInChI=1S/C24H28O9/c1-11-6-18-21-23(4,33-21)9-14-7-15(22(27)31-14)17(29-12(2)25)8-16(24(5)10-28-24)20(19(11)32-18)30-13(3)26/h6-7,14,16-17,20-21H,8-10H2,1-5H3/t14-,16-,17?,20+,21-,23+,24+/m1/s1
InChIKeyZKPQWDXTJKFKDU-DQYSWFMJSA-N
MW460.48 g/mol
LogP3.00
Rot. Bonds3

About [(2S,4S,6S,12R,13S)-13-acetyloxy-4,15-dimethyl-12-[(2R)-2-methyloxiran-2-yl]-8-oxo-3,7,17-trioxatetracyclo[12.2.1.16,9.02,4]octadeca-1(16),9(18),14-trien-10-yl] acetate

[(2S,4S,6S,12R,13S)-13-acetyloxy-4,15-dimethyl-12-[(2R)-2-methyloxiran-2-yl]-8-oxo-3,7,17-trioxatetracyclo[12.2.1.16,9.02,4]octadeca-1(16),9(18),14-trien-10-yl] acetate (PubChem CID 163186096) has the molecular formula C24H28O9 and a molecular weight of 460.48 g/mol. Its IUPAC name is [(2S,4S,6S,12R,13S)-13-acetyloxy-4,15-dimethyl-12-[(2R)-2-methyloxiran-2-yl]-8-oxo-3,7,17-trioxatetracyclo[12.2.1.16,9.02,4]octadeca-1(16),9(18),14-trien-10-yl] acetate.

Molecular Properties

Compound Name[(2S,4S,6S,12R,13S)-13-acetyloxy-4,15-dimethyl-12-[(2R)-2-methyloxiran-2-yl]-8-oxo-3,7,17-trioxatetracyclo[12.2.1.16,9.02,4]octadeca-1(16),9(18),14-trien-10-yl] acetate
PubChem CID163186096
Molecular FormulaC24H28O9
Molecular Weight460.48 g/mol
Exact Mass460.17
IUPAC Name[(2S,4S,6S,12R,13S)-13-acetyloxy-4,15-dimethyl-12-[(2R)-2-methyloxiran-2-yl]-8-oxo-3,7,17-trioxatetracyclo[12.2.1.16,9.02,4]octadeca-1(16),9(18),14-trien-10-yl] acetate
SMILESCC(=O)OC1C[C@@H]([C@]2(C)CO2)[C@H](OC(C)=O)c2oc(cc2C)[C@H]2O[C@@]2(C)C[C@H]2C=C1C(=O)O2
InChIInChI=1S/C24H28O9/c1-11-6-18-21-23(4,33-21)9-14-7-15(22(27)31-14)17(29-12(2)25)8-16(24(5)10-28-24)20(19(11)32-18)30-13(3)26/h6-7,14,16-17,20-21H,8-10H2,1-5H3/t14-,16-,17?,20+,21-,23+,24+/m1/s1
InChIKeyZKPQWDXTJKFKDU-DQYSWFMJSA-N
XLogP3.00
TPSA117.10 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.48
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(2S,4S,6S,12R,13S)-13-acetyloxy-4,15-dimethyl-12-[(2R)-2-methyloxiran-2-yl]-8-oxo-3,7,17-trioxatetracyclo[12.2.1.16,9.02,4]octadeca-1(16),9(18),14-trien-10-yl] acetate with MolForge

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Related Compounds

[(5R,10R,12S,14R,15R)-5-acetyloxy-7,12-dimethyl-4-(2-methyloxiran-2-yl)-17-oxo-11,16,18,19-tetraoxapentacyclo[12.2.2.16,9.01,15.010,12]nonadeca-6,8-dien-2-yl] acetate
CID 137322190
[(2S,4R,6S,10R,12R)-15-formyl-4-methyl-8-oxo-12-prop-1-en-2-yl-3,7,17-trioxatetracyclo[12.2.1.16,9.02,4]octadeca-1(16),9(18),14-trien-10-yl] acetate
CID 163059535
[(2S,6S,8R,12S,14R,15S)-14-hydroxy-15-methoxy-14,18-dimethyl-5-methylidene-4,10-dioxo-3,11,19-trioxatetracyclo[14.2.1.19,12.02,6]icosa-1(18),9(20),16-trien-8-yl] acetate
CID 24853539
methyl 2-(10,13-diacetyloxy-3,8-dimethyl-6,9,15-trioxo-4,16-dioxatricyclo[12.2.1.03,5]heptadeca-7,14(17)-dien-11-yl)prop-2-enoate
CID 74333657
[(1S,4R,6R,8S,9Z,11R)-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-8-yl] acetate
CID 162866227
[(1R,2R,4R,6R,8S,9Z,11R)-8-acetyloxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl] 2-methylpropanoate
CID 5281510
[(1R,2R,4R,6R,8S,9Z,11R)-8-acetyloxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl] (E)-2-methylbut-2-enoate
CID 162930146
[(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
(8-acetyloxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl) 3-methylbutanoate
CID 162890733
[(1R,12R)-7-formyl-12-methyl-17-oxo-4-prop-1-en-2-yl-11,16,18,19-tetraoxapentacyclo[12.2.2.16,9.01,15.010,12]nonadeca-6,8-dien-2-yl] acetate
CID 146159748
[(1R,2S,6R,7E,11S)-8-(hydroxymethyl)-3-methylidene-4,13-dioxo-5,14-dioxatricyclo[10.2.1.02,6]pentadeca-7,12(15)-dien-11-yl] acetate
CID 101277419
[(1S,3R,5S,8E,12E,14S,15S)-5,9,13-trimethyl-18-methylidene-17-oxo-4,16-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-14-yl] acetate
CID 10714459

Frequently Asked Questions

What is the IUPAC name of [(2S,4S,6S,12R,13S)-13-acetyloxy-4,15-dimethyl-12-[(2R)-2-methyloxiran-2-yl]-8-oxo-3,7,17-trioxatetracyclo[12.2.1.16,9.02,4]octadeca-1(16),9(18),14-trien-10-yl] acetate?
The IUPAC name of [(2S,4S,6S,12R,13S)-13-acetyloxy-4,15-dimethyl-12-[(2R)-2-methyloxiran-2-yl]-8-oxo-3,7,17-trioxatetracyclo[12.2.1.16,9.02,4]octadeca-1(16),9(18),14-trien-10-yl] acetate (CID 163186096) is [(2S,4S,6S,12R,13S)-13-acetyloxy-4,15-dimethyl-12-[(2R)-2-methyloxiran-2-yl]-8-oxo-3,7,17-trioxatetracyclo[12.2.1.16,9.02,4]octadeca-1(16),9(18),14-trien-10-yl] acetate.
What is the SMILES notation for [(2S,4S,6S,12R,13S)-13-acetyloxy-4,15-dimethyl-12-[(2R)-2-methyloxiran-2-yl]-8-oxo-3,7,17-trioxatetracyclo[12.2.1.16,9.02,4]octadeca-1(16),9(18),14-trien-10-yl] acetate?
The canonical SMILES for [(2S,4S,6S,12R,13S)-13-acetyloxy-4,15-dimethyl-12-[(2R)-2-methyloxiran-2-yl]-8-oxo-3,7,17-trioxatetracyclo[12.2.1.16,9.02,4]octadeca-1(16),9(18),14-trien-10-yl] acetate is CC(=O)OC1C[C@@H]([C@]2(C)CO2)[C@H](OC(C)=O)c2oc(cc2C)[C@H]2O[C@@]2(C)C[C@H]2C=C1C(=O)O2.
What is the InChIKey of [(2S,4S,6S,12R,13S)-13-acetyloxy-4,15-dimethyl-12-[(2R)-2-methyloxiran-2-yl]-8-oxo-3,7,17-trioxatetracyclo[12.2.1.16,9.02,4]octadeca-1(16),9(18),14-trien-10-yl] acetate?
The InChIKey is ZKPQWDXTJKFKDU-DQYSWFMJSA-N. The full InChI is InChI=1S/C24H28O9/c1-11-6-18-21-23(4,33-21)9-14-7-15(22(27)31-14)17(29-12(2)25)8-16(24(5)10-28-24)20(19(11)32-18)30-13(3)26/h6-7,14,16-17,20-21H,8-10H2,1-5H3/t14-,16-,17?,20+,21-,23+,24+/m1/s1.
What are the key properties of [(2S,4S,6S,12R,13S)-13-acetyloxy-4,15-dimethyl-12-[(2R)-2-methyloxiran-2-yl]-8-oxo-3,7,17-trioxatetracyclo[12.2.1.16,9.02,4]octadeca-1(16),9(18),14-trien-10-yl] acetate?
[(2S,4S,6S,12R,13S)-13-acetyloxy-4,15-dimethyl-12-[(2R)-2-methyloxiran-2-yl]-8-oxo-3,7,17-trioxatetracyclo[12.2.1.16,9.02,4]octadeca-1(16),9(18),14-trien-10-yl] acetate has a molecular weight of 460.48 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S,6S,12R,13S)-13-acetyloxy-4,15-dimethyl-12-[(2R)-2-methyloxiran-2-yl]-8-oxo-3,7,17-trioxatetracyclo[12.2.1.16,9.02,4]octadeca-1(16),9(18),14-trien-10-yl] acetate is sourced from PubChem (CID 163186096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).