[(2R)-3-[(3S,4S,5R,7R,8S,9R,11R)-8-acetyloxy-11-(2-hydroxyethyl)-1-methoxy-4-phenylmethoxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-2-methylpropyl] acetate

C28H40O10 — CID 122545148

IUPAC[(2R)-3-[(3S,4S,5R,7R,8S,9R,11R)-8-acetyloxy-11-(2-hydroxyethyl)-1-methoxy-4-phenylmethoxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-2-methylpropyl] acetate
SMILESCOC12CC[C@H](CCO)O[C@@H]1[C@@H](OC(C)=O)[C@@H]1O[C@H](C[C@@H](C)COC(C)=O)[C@H](OCc3ccccc3)[C@@H]1O2
InChIInChI=1S/C28H40O10/c1-17(15-33-18(2)30)14-22-23(34-16-20-8-6-5-7-9-20)25-24(37-22)26(35-19(3)31)27-28(32-4,38-25)12-10-21(36-27)11-13-29/h5-9,17,21-27,29H,10-16H2,1-4H3/t17-,21-,22-,23+,24-,25+,26+,27-,28?/m1/s1
InChIKeyVMOTVAHJZWTRBC-GJDUOTTJSA-N
MW536.62 g/mol
LogP2.53
Rot. Bonds11

About [(2R)-3-[(3S,4S,5R,7R,8S,9R,11R)-8-acetyloxy-11-(2-hydroxyethyl)-1-methoxy-4-phenylmethoxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-2-methylpropyl] acetate

[(2R)-3-[(3S,4S,5R,7R,8S,9R,11R)-8-acetyloxy-11-(2-hydroxyethyl)-1-methoxy-4-phenylmethoxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-2-methylpropyl] acetate (PubChem CID 122545148) has the molecular formula C28H40O10 and a molecular weight of 536.62 g/mol. Its IUPAC name is [(2R)-3-[(3S,4S,5R,7R,8S,9R,11R)-8-acetyloxy-11-(2-hydroxyethyl)-1-methoxy-4-phenylmethoxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-2-methylpropyl] acetate.

Molecular Properties

Compound Name[(2R)-3-[(3S,4S,5R,7R,8S,9R,11R)-8-acetyloxy-11-(2-hydroxyethyl)-1-methoxy-4-phenylmethoxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-2-methylpropyl] acetate
PubChem CID122545148
Molecular FormulaC28H40O10
Molecular Weight536.62 g/mol
Exact Mass536.26
IUPAC Name[(2R)-3-[(3S,4S,5R,7R,8S,9R,11R)-8-acetyloxy-11-(2-hydroxyethyl)-1-methoxy-4-phenylmethoxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-2-methylpropyl] acetate
SMILESCOC12CC[C@H](CCO)O[C@@H]1[C@@H](OC(C)=O)[C@@H]1O[C@H](C[C@@H](C)COC(C)=O)[C@H](OCc3ccccc3)[C@@H]1O2
InChIInChI=1S/C28H40O10/c1-17(15-33-18(2)30)14-22-23(34-16-20-8-6-5-7-9-20)25-24(37-22)26(35-19(3)31)27-28(32-4,38-25)12-10-21(36-27)11-13-29/h5-9,17,21-27,29H,10-16H2,1-4H3/t17-,21-,22-,23+,24-,25+,26+,27-,28?/m1/s1
InChIKeyVMOTVAHJZWTRBC-GJDUOTTJSA-N
XLogP2.53
TPSA118.98 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.62
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze [(2R)-3-[(3S,4S,5R,7R,8S,9R,11R)-8-acetyloxy-11-(2-hydroxyethyl)-1-methoxy-4-phenylmethoxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-2-methylpropyl] 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 [(2R)-3-[(3S,4S,5R,7R,8S,9R,11R)-8-acetyloxy-11-(2-hydroxyethyl)-1-methoxy-4-phenylmethoxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-2-methylpropyl] acetate?
The IUPAC name of [(2R)-3-[(3S,4S,5R,7R,8S,9R,11R)-8-acetyloxy-11-(2-hydroxyethyl)-1-methoxy-4-phenylmethoxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-2-methylpropyl] acetate (CID 122545148) is [(2R)-3-[(3S,4S,5R,7R,8S,9R,11R)-8-acetyloxy-11-(2-hydroxyethyl)-1-methoxy-4-phenylmethoxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-2-methylpropyl] acetate.
What is the SMILES notation for [(2R)-3-[(3S,4S,5R,7R,8S,9R,11R)-8-acetyloxy-11-(2-hydroxyethyl)-1-methoxy-4-phenylmethoxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-2-methylpropyl] acetate?
The canonical SMILES for [(2R)-3-[(3S,4S,5R,7R,8S,9R,11R)-8-acetyloxy-11-(2-hydroxyethyl)-1-methoxy-4-phenylmethoxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-2-methylpropyl] acetate is COC12CC[C@H](CCO)O[C@@H]1[C@@H](OC(C)=O)[C@@H]1O[C@H](C[C@@H](C)COC(C)=O)[C@H](OCc3ccccc3)[C@@H]1O2.
What is the InChIKey of [(2R)-3-[(3S,4S,5R,7R,8S,9R,11R)-8-acetyloxy-11-(2-hydroxyethyl)-1-methoxy-4-phenylmethoxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-2-methylpropyl] acetate?
The InChIKey is VMOTVAHJZWTRBC-GJDUOTTJSA-N. The full InChI is InChI=1S/C28H40O10/c1-17(15-33-18(2)30)14-22-23(34-16-20-8-6-5-7-9-20)25-24(37-22)26(35-19(3)31)27-28(32-4,38-25)12-10-21(36-27)11-13-29/h5-9,17,21-27,29H,10-16H2,1-4H3/t17-,21-,22-,23+,24-,25+,26+,27-,28?/m1/s1.
What are the key properties of [(2R)-3-[(3S,4S,5R,7R,8S,9R,11R)-8-acetyloxy-11-(2-hydroxyethyl)-1-methoxy-4-phenylmethoxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-2-methylpropyl] acetate?
[(2R)-3-[(3S,4S,5R,7R,8S,9R,11R)-8-acetyloxy-11-(2-hydroxyethyl)-1-methoxy-4-phenylmethoxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-2-methylpropyl] acetate has a molecular weight of 536.62 g/mol, XLogP of 2.53, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-[(3S,4S,5R,7R,8S,9R,11R)-8-acetyloxy-11-(2-hydroxyethyl)-1-methoxy-4-phenylmethoxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-2-methylpropyl] acetate is sourced from PubChem (CID 122545148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).