[(1R,2S,3R,6R,7R,8R,9R,12S,13S)-9-acetyloxy-13-hydroxy-12-methoxy-3,9,13-trimethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-3-yl] acetate

C25H42O7 — CID 44559762

IUPAC[(1R,2S,3R,6R,7R,8R,9R,12S,13S)-9-acetyloxy-13-hydroxy-12-methoxy-3,9,13-trimethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-3-yl] acetate
SMILESCO[C@H]1CC[C@@](C)(OC(C)=O)[C@@H]2O[C@H](C[C@]1(C)O)[C@@H]1[C@H]2[C@@H](C(C)C)CC[C@@]1(C)OC(C)=O
InChIInChI=1S/C25H42O7/c1-14(2)17-9-11-24(6,31-15(3)26)21-18-13-23(5,28)19(29-8)10-12-25(7,32-16(4)27)22(30-18)20(17)21/h14,17-22,28H,9-13H2,1-8H3/t17-,18-,19+,20-,21-,22-,23+,24-,25-/m1/s1
InChIKeyBUELVYILCKREMF-GOKMBTTKSA-N
MW454.60 g/mol
LogP3.65
Rot. Bonds4

About [(1R,2S,3R,6R,7R,8R,9R,12S,13S)-9-acetyloxy-13-hydroxy-12-methoxy-3,9,13-trimethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-3-yl] acetate

[(1R,2S,3R,6R,7R,8R,9R,12S,13S)-9-acetyloxy-13-hydroxy-12-methoxy-3,9,13-trimethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-3-yl] acetate (PubChem CID 44559762) has the molecular formula C25H42O7 and a molecular weight of 454.60 g/mol. Its IUPAC name is [(1R,2S,3R,6R,7R,8R,9R,12S,13S)-9-acetyloxy-13-hydroxy-12-methoxy-3,9,13-trimethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-3-yl] acetate.

Molecular Properties

Compound Name[(1R,2S,3R,6R,7R,8R,9R,12S,13S)-9-acetyloxy-13-hydroxy-12-methoxy-3,9,13-trimethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-3-yl] acetate
PubChem CID44559762
Molecular FormulaC25H42O7
Molecular Weight454.60 g/mol
Exact Mass454.29
IUPAC Name[(1R,2S,3R,6R,7R,8R,9R,12S,13S)-9-acetyloxy-13-hydroxy-12-methoxy-3,9,13-trimethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-3-yl] acetate
SMILESCO[C@H]1CC[C@@](C)(OC(C)=O)[C@@H]2O[C@H](C[C@]1(C)O)[C@@H]1[C@H]2[C@@H](C(C)C)CC[C@@]1(C)OC(C)=O
InChIInChI=1S/C25H42O7/c1-14(2)17-9-11-24(6,31-15(3)26)21-18-13-23(5,28)19(29-8)10-12-25(7,32-16(4)27)22(30-18)20(17)21/h14,17-22,28H,9-13H2,1-8H3/t17-,18-,19+,20-,21-,22-,23+,24-,25-/m1/s1
InChIKeyBUELVYILCKREMF-GOKMBTTKSA-N
XLogP3.65
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.60
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(1R,2S,3R,6R,7R,8R,9R,12S,13S)-9-acetyloxy-13-hydroxy-12-methoxy-3,9,13-trimethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3R,6R,7R,8R,9R,12S,13S)-9-acetyloxy-13-hydroxy-12-methoxy-3,9,13-trimethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-3-yl] acetate?
The IUPAC name of [(1R,2S,3R,6R,7R,8R,9R,12S,13S)-9-acetyloxy-13-hydroxy-12-methoxy-3,9,13-trimethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-3-yl] acetate (CID 44559762) is [(1R,2S,3R,6R,7R,8R,9R,12S,13S)-9-acetyloxy-13-hydroxy-12-methoxy-3,9,13-trimethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-3-yl] acetate.
What is the SMILES notation for [(1R,2S,3R,6R,7R,8R,9R,12S,13S)-9-acetyloxy-13-hydroxy-12-methoxy-3,9,13-trimethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-3-yl] acetate?
The canonical SMILES for [(1R,2S,3R,6R,7R,8R,9R,12S,13S)-9-acetyloxy-13-hydroxy-12-methoxy-3,9,13-trimethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-3-yl] acetate is CO[C@H]1CC[C@@](C)(OC(C)=O)[C@@H]2O[C@H](C[C@]1(C)O)[C@@H]1[C@H]2[C@@H](C(C)C)CC[C@@]1(C)OC(C)=O.
What is the InChIKey of [(1R,2S,3R,6R,7R,8R,9R,12S,13S)-9-acetyloxy-13-hydroxy-12-methoxy-3,9,13-trimethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-3-yl] acetate?
The InChIKey is BUELVYILCKREMF-GOKMBTTKSA-N. The full InChI is InChI=1S/C25H42O7/c1-14(2)17-9-11-24(6,31-15(3)26)21-18-13-23(5,28)19(29-8)10-12-25(7,32-16(4)27)22(30-18)20(17)21/h14,17-22,28H,9-13H2,1-8H3/t17-,18-,19+,20-,21-,22-,23+,24-,25-/m1/s1.
What are the key properties of [(1R,2S,3R,6R,7R,8R,9R,12S,13S)-9-acetyloxy-13-hydroxy-12-methoxy-3,9,13-trimethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-3-yl] acetate?
[(1R,2S,3R,6R,7R,8R,9R,12S,13S)-9-acetyloxy-13-hydroxy-12-methoxy-3,9,13-trimethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-3-yl] acetate has a molecular weight of 454.60 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3R,6R,7R,8R,9R,12S,13S)-9-acetyloxy-13-hydroxy-12-methoxy-3,9,13-trimethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-3-yl] acetate is sourced from PubChem (CID 44559762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).