[(1S,2S,4R,8R,10S,11R,12R)-8,10-diacetyloxy-4,8-dimethyl-7,13-dioxo-3,14-dioxatricyclo[9.3.0.02,4]tetradecan-12-yl]methyl acetate

C21H28O10 — CID 162987776

IUPAC[(1S,2S,4R,8R,10S,11R,12R)-8,10-diacetyloxy-4,8-dimethyl-7,13-dioxo-3,14-dioxatricyclo[9.3.0.02,4]tetradecan-12-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1C(=O)O[C@H]2[C@H]1[C@@H](OC(C)=O)C[C@@](C)(OC(C)=O)C(=O)CC[C@@]1(C)O[C@@H]21
InChIInChI=1S/C21H28O10/c1-10(22)27-9-13-16-14(28-11(2)23)8-21(5,30-12(3)24)15(25)6-7-20(4)18(31-20)17(16)29-19(13)26/h13-14,16-18H,6-9H2,1-5H3/t13-,14-,16+,17-,18-,20+,21+/m0/s1
InChIKeyHJLKAPIPLBHREM-JEPMJSOJSA-N
MW440.45 g/mol
LogP0.87
Rot. Bonds4

About [(1S,2S,4R,8R,10S,11R,12R)-8,10-diacetyloxy-4,8-dimethyl-7,13-dioxo-3,14-dioxatricyclo[9.3.0.02,4]tetradecan-12-yl]methyl acetate

[(1S,2S,4R,8R,10S,11R,12R)-8,10-diacetyloxy-4,8-dimethyl-7,13-dioxo-3,14-dioxatricyclo[9.3.0.02,4]tetradecan-12-yl]methyl acetate (PubChem CID 162987776) has the molecular formula C21H28O10 and a molecular weight of 440.45 g/mol. Its IUPAC name is [(1S,2S,4R,8R,10S,11R,12R)-8,10-diacetyloxy-4,8-dimethyl-7,13-dioxo-3,14-dioxatricyclo[9.3.0.02,4]tetradecan-12-yl]methyl acetate.

Molecular Properties

Compound Name[(1S,2S,4R,8R,10S,11R,12R)-8,10-diacetyloxy-4,8-dimethyl-7,13-dioxo-3,14-dioxatricyclo[9.3.0.02,4]tetradecan-12-yl]methyl acetate
PubChem CID162987776
Molecular FormulaC21H28O10
Molecular Weight440.45 g/mol
Exact Mass440.17
IUPAC Name[(1S,2S,4R,8R,10S,11R,12R)-8,10-diacetyloxy-4,8-dimethyl-7,13-dioxo-3,14-dioxatricyclo[9.3.0.02,4]tetradecan-12-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1C(=O)O[C@H]2[C@H]1[C@@H](OC(C)=O)C[C@@](C)(OC(C)=O)C(=O)CC[C@@]1(C)O[C@@H]21
InChIInChI=1S/C21H28O10/c1-10(22)27-9-13-16-14(28-11(2)23)8-21(5,30-12(3)24)15(25)6-7-20(4)18(31-20)17(16)29-19(13)26/h13-14,16-18H,6-9H2,1-5H3/t13-,14-,16+,17-,18-,20+,21+/m0/s1
InChIKeyHJLKAPIPLBHREM-JEPMJSOJSA-N
XLogP0.87
TPSA134.80 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.45
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(1S,2S,4R,8R,10S,11R,12R)-8,10-diacetyloxy-4,8-dimethyl-7,13-dioxo-3,14-dioxatricyclo[9.3.0.02,4]tetradecan-12-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

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4R,8R,10S,11R,12R)-8,10-diacetyloxy-4,8-dimethyl-7,13-dioxo-3,14-dioxatricyclo[9.3.0.02,4]tetradecan-12-yl]methyl acetate?
The IUPAC name of [(1S,2S,4R,8R,10S,11R,12R)-8,10-diacetyloxy-4,8-dimethyl-7,13-dioxo-3,14-dioxatricyclo[9.3.0.02,4]tetradecan-12-yl]methyl acetate (CID 162987776) is [(1S,2S,4R,8R,10S,11R,12R)-8,10-diacetyloxy-4,8-dimethyl-7,13-dioxo-3,14-dioxatricyclo[9.3.0.02,4]tetradecan-12-yl]methyl acetate.
What is the SMILES notation for [(1S,2S,4R,8R,10S,11R,12R)-8,10-diacetyloxy-4,8-dimethyl-7,13-dioxo-3,14-dioxatricyclo[9.3.0.02,4]tetradecan-12-yl]methyl acetate?
The canonical SMILES for [(1S,2S,4R,8R,10S,11R,12R)-8,10-diacetyloxy-4,8-dimethyl-7,13-dioxo-3,14-dioxatricyclo[9.3.0.02,4]tetradecan-12-yl]methyl acetate is CC(=O)OC[C@@H]1C(=O)O[C@H]2[C@H]1[C@@H](OC(C)=O)C[C@@](C)(OC(C)=O)C(=O)CC[C@@]1(C)O[C@@H]21.
What is the InChIKey of [(1S,2S,4R,8R,10S,11R,12R)-8,10-diacetyloxy-4,8-dimethyl-7,13-dioxo-3,14-dioxatricyclo[9.3.0.02,4]tetradecan-12-yl]methyl acetate?
The InChIKey is HJLKAPIPLBHREM-JEPMJSOJSA-N. The full InChI is InChI=1S/C21H28O10/c1-10(22)27-9-13-16-14(28-11(2)23)8-21(5,30-12(3)24)15(25)6-7-20(4)18(31-20)17(16)29-19(13)26/h13-14,16-18H,6-9H2,1-5H3/t13-,14-,16+,17-,18-,20+,21+/m0/s1.
What are the key properties of [(1S,2S,4R,8R,10S,11R,12R)-8,10-diacetyloxy-4,8-dimethyl-7,13-dioxo-3,14-dioxatricyclo[9.3.0.02,4]tetradecan-12-yl]methyl acetate?
[(1S,2S,4R,8R,10S,11R,12R)-8,10-diacetyloxy-4,8-dimethyl-7,13-dioxo-3,14-dioxatricyclo[9.3.0.02,4]tetradecan-12-yl]methyl acetate has a molecular weight of 440.45 g/mol, XLogP of 0.87, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4R,8R,10S,11R,12R)-8,10-diacetyloxy-4,8-dimethyl-7,13-dioxo-3,14-dioxatricyclo[9.3.0.02,4]tetradecan-12-yl]methyl acetate is sourced from PubChem (CID 162987776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).