2-[(3S,4S,5R,7R,8S,9R,11R)-8-acetyloxy-5-(2,3-diacetyloxypropyl)-4-hydroxy-1-methoxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethyl 2,2-dimethylpropanoate

C27H42O13 — CID 122514729

IUPAC2-[(3S,4S,5R,7R,8S,9R,11R)-8-acetyloxy-5-(2,3-diacetyloxypropyl)-4-hydroxy-1-methoxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethyl 2,2-dimethylpropanoate
SMILESCOC12CC[C@H](CCOC(=O)C(C)(C)C)O[C@@H]1[C@@H](OC(C)=O)[C@@H]1O[C@H](CC(COC(C)=O)OC(C)=O)[C@H](O)[C@@H]1O2
InChIInChI=1S/C27H42O13/c1-14(28)35-13-18(36-15(2)29)12-19-20(31)21-22(39-19)23(37-16(3)30)24-27(33-7,40-21)10-8-17(38-24)9-11-34-25(32)26(4,5)6/h17-24,31H,8-13H2,1-7H3/t17-,18?,19-,20+,21+,22-,23+,24-,27?/m1/s1
InChIKeyFJKIUDZMCRJHLR-URDDAUGRSA-N
MW574.62 g/mol
LogP1.20
Rot. Bonds10

About 2-[(3S,4S,5R,7R,8S,9R,11R)-8-acetyloxy-5-(2,3-diacetyloxypropyl)-4-hydroxy-1-methoxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethyl 2,2-dimethylpropanoate

2-[(3S,4S,5R,7R,8S,9R,11R)-8-acetyloxy-5-(2,3-diacetyloxypropyl)-4-hydroxy-1-methoxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethyl 2,2-dimethylpropanoate (PubChem CID 122514729) has the molecular formula C27H42O13 and a molecular weight of 574.62 g/mol. Its IUPAC name is 2-[(3S,4S,5R,7R,8S,9R,11R)-8-acetyloxy-5-(2,3-diacetyloxypropyl)-4-hydroxy-1-methoxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name2-[(3S,4S,5R,7R,8S,9R,11R)-8-acetyloxy-5-(2,3-diacetyloxypropyl)-4-hydroxy-1-methoxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethyl 2,2-dimethylpropanoate
PubChem CID122514729
Molecular FormulaC27H42O13
Molecular Weight574.62 g/mol
Exact Mass574.26
IUPAC Name2-[(3S,4S,5R,7R,8S,9R,11R)-8-acetyloxy-5-(2,3-diacetyloxypropyl)-4-hydroxy-1-methoxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethyl 2,2-dimethylpropanoate
SMILESCOC12CC[C@H](CCOC(=O)C(C)(C)C)O[C@@H]1[C@@H](OC(C)=O)[C@@H]1O[C@H](CC(COC(C)=O)OC(C)=O)[C@H](O)[C@@H]1O2
InChIInChI=1S/C27H42O13/c1-14(28)35-13-18(36-15(2)29)12-19-20(31)21-22(39-19)23(37-16(3)30)24-27(33-7,40-21)10-8-17(38-24)9-11-34-25(32)26(4,5)6/h17-24,31H,8-13H2,1-7H3/t17-,18?,19-,20+,21+,22-,23+,24-,27?/m1/s1
InChIKeyFJKIUDZMCRJHLR-URDDAUGRSA-N
XLogP1.20
TPSA162.35 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.62
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 2-[(3S,4S,5R,7R,8S,9R,11R)-8-acetyloxy-5-(2,3-diacetyloxypropyl)-4-hydroxy-1-methoxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethyl 2,2-dimethylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S,5R,7R,8S,9R,11R)-8-acetyloxy-5-(2,3-diacetyloxypropyl)-4-hydroxy-1-methoxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethyl 2,2-dimethylpropanoate?
The IUPAC name of 2-[(3S,4S,5R,7R,8S,9R,11R)-8-acetyloxy-5-(2,3-diacetyloxypropyl)-4-hydroxy-1-methoxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethyl 2,2-dimethylpropanoate (CID 122514729) is 2-[(3S,4S,5R,7R,8S,9R,11R)-8-acetyloxy-5-(2,3-diacetyloxypropyl)-4-hydroxy-1-methoxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethyl 2,2-dimethylpropanoate.
What is the SMILES notation for 2-[(3S,4S,5R,7R,8S,9R,11R)-8-acetyloxy-5-(2,3-diacetyloxypropyl)-4-hydroxy-1-methoxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethyl 2,2-dimethylpropanoate?
The canonical SMILES for 2-[(3S,4S,5R,7R,8S,9R,11R)-8-acetyloxy-5-(2,3-diacetyloxypropyl)-4-hydroxy-1-methoxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethyl 2,2-dimethylpropanoate is COC12CC[C@H](CCOC(=O)C(C)(C)C)O[C@@H]1[C@@H](OC(C)=O)[C@@H]1O[C@H](CC(COC(C)=O)OC(C)=O)[C@H](O)[C@@H]1O2.
What is the InChIKey of 2-[(3S,4S,5R,7R,8S,9R,11R)-8-acetyloxy-5-(2,3-diacetyloxypropyl)-4-hydroxy-1-methoxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethyl 2,2-dimethylpropanoate?
The InChIKey is FJKIUDZMCRJHLR-URDDAUGRSA-N. The full InChI is InChI=1S/C27H42O13/c1-14(28)35-13-18(36-15(2)29)12-19-20(31)21-22(39-19)23(37-16(3)30)24-27(33-7,40-21)10-8-17(38-24)9-11-34-25(32)26(4,5)6/h17-24,31H,8-13H2,1-7H3/t17-,18?,19-,20+,21+,22-,23+,24-,27?/m1/s1.
What are the key properties of 2-[(3S,4S,5R,7R,8S,9R,11R)-8-acetyloxy-5-(2,3-diacetyloxypropyl)-4-hydroxy-1-methoxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethyl 2,2-dimethylpropanoate?
2-[(3S,4S,5R,7R,8S,9R,11R)-8-acetyloxy-5-(2,3-diacetyloxypropyl)-4-hydroxy-1-methoxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethyl 2,2-dimethylpropanoate has a molecular weight of 574.62 g/mol, XLogP of 1.20, 10 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S,5R,7R,8S,9R,11R)-8-acetyloxy-5-(2,3-diacetyloxypropyl)-4-hydroxy-1-methoxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 122514729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).