[2-acetyl-3-acetyloxy-5-methoxy-4-[(1R,2S,3R,6S)-6-methyl-3-propan-2-yl-7-oxabicyclo[4.1.0]heptan-2-yl]phenyl] acetate

C23H30O7 — CID 135009207

IUPAC[2-acetyl-3-acetyloxy-5-methoxy-4-[(1R,2S,3R,6S)-6-methyl-3-propan-2-yl-7-oxabicyclo[4.1.0]heptan-2-yl]phenyl] acetate
SMILESCOc1cc(OC(C)=O)c(C(C)=O)c(OC(C)=O)c1[C@@H]1[C@@H](C(C)C)CC[C@]2(C)O[C@H]12
InChIInChI=1S/C23H30O7/c1-11(2)15-8-9-23(6)22(30-23)19(15)20-16(27-7)10-17(28-13(4)25)18(12(3)24)21(20)29-14(5)26/h10-11,15,19,22H,8-9H2,1-7H3/t15-,19+,22-,23+/m1/s1
InChIKeyCPOSSELFWMQFQZ-VENCUUGQSA-N
MW418.49 g/mol
LogP4.06
Rot. Bonds6

About [2-acetyl-3-acetyloxy-5-methoxy-4-[(1R,2S,3R,6S)-6-methyl-3-propan-2-yl-7-oxabicyclo[4.1.0]heptan-2-yl]phenyl] acetate

[2-acetyl-3-acetyloxy-5-methoxy-4-[(1R,2S,3R,6S)-6-methyl-3-propan-2-yl-7-oxabicyclo[4.1.0]heptan-2-yl]phenyl] acetate (PubChem CID 135009207) has the molecular formula C23H30O7 and a molecular weight of 418.49 g/mol. Its IUPAC name is [2-acetyl-3-acetyloxy-5-methoxy-4-[(1R,2S,3R,6S)-6-methyl-3-propan-2-yl-7-oxabicyclo[4.1.0]heptan-2-yl]phenyl] acetate.

Molecular Properties

Compound Name[2-acetyl-3-acetyloxy-5-methoxy-4-[(1R,2S,3R,6S)-6-methyl-3-propan-2-yl-7-oxabicyclo[4.1.0]heptan-2-yl]phenyl] acetate
PubChem CID135009207
Molecular FormulaC23H30O7
Molecular Weight418.49 g/mol
Exact Mass418.20
IUPAC Name[2-acetyl-3-acetyloxy-5-methoxy-4-[(1R,2S,3R,6S)-6-methyl-3-propan-2-yl-7-oxabicyclo[4.1.0]heptan-2-yl]phenyl] acetate
SMILESCOc1cc(OC(C)=O)c(C(C)=O)c(OC(C)=O)c1[C@@H]1[C@@H](C(C)C)CC[C@]2(C)O[C@H]12
InChIInChI=1S/C23H30O7/c1-11(2)15-8-9-23(6)22(30-23)19(15)20-16(27-7)10-17(28-13(4)25)18(12(3)24)21(20)29-14(5)26/h10-11,15,19,22H,8-9H2,1-7H3/t15-,19+,22-,23+/m1/s1
InChIKeyCPOSSELFWMQFQZ-VENCUUGQSA-N
XLogP4.06
TPSA91.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-acetyl-3-acetyloxy-5-methoxy-4-[(1R,2S,3R,6S)-6-methyl-3-propan-2-yl-7-oxabicyclo[4.1.0]heptan-2-yl]phenyl] 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 [2-acetyl-3-acetyloxy-5-methoxy-4-[(1R,2S,3R,6S)-6-methyl-3-propan-2-yl-7-oxabicyclo[4.1.0]heptan-2-yl]phenyl] acetate?
The IUPAC name of [2-acetyl-3-acetyloxy-5-methoxy-4-[(1R,2S,3R,6S)-6-methyl-3-propan-2-yl-7-oxabicyclo[4.1.0]heptan-2-yl]phenyl] acetate (CID 135009207) is [2-acetyl-3-acetyloxy-5-methoxy-4-[(1R,2S,3R,6S)-6-methyl-3-propan-2-yl-7-oxabicyclo[4.1.0]heptan-2-yl]phenyl] acetate.
What is the SMILES notation for [2-acetyl-3-acetyloxy-5-methoxy-4-[(1R,2S,3R,6S)-6-methyl-3-propan-2-yl-7-oxabicyclo[4.1.0]heptan-2-yl]phenyl] acetate?
The canonical SMILES for [2-acetyl-3-acetyloxy-5-methoxy-4-[(1R,2S,3R,6S)-6-methyl-3-propan-2-yl-7-oxabicyclo[4.1.0]heptan-2-yl]phenyl] acetate is COc1cc(OC(C)=O)c(C(C)=O)c(OC(C)=O)c1[C@@H]1[C@@H](C(C)C)CC[C@]2(C)O[C@H]12.
What is the InChIKey of [2-acetyl-3-acetyloxy-5-methoxy-4-[(1R,2S,3R,6S)-6-methyl-3-propan-2-yl-7-oxabicyclo[4.1.0]heptan-2-yl]phenyl] acetate?
The InChIKey is CPOSSELFWMQFQZ-VENCUUGQSA-N. The full InChI is InChI=1S/C23H30O7/c1-11(2)15-8-9-23(6)22(30-23)19(15)20-16(27-7)10-17(28-13(4)25)18(12(3)24)21(20)29-14(5)26/h10-11,15,19,22H,8-9H2,1-7H3/t15-,19+,22-,23+/m1/s1.
What are the key properties of [2-acetyl-3-acetyloxy-5-methoxy-4-[(1R,2S,3R,6S)-6-methyl-3-propan-2-yl-7-oxabicyclo[4.1.0]heptan-2-yl]phenyl] acetate?
[2-acetyl-3-acetyloxy-5-methoxy-4-[(1R,2S,3R,6S)-6-methyl-3-propan-2-yl-7-oxabicyclo[4.1.0]heptan-2-yl]phenyl] acetate has a molecular weight of 418.49 g/mol, XLogP of 4.06, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyl-3-acetyloxy-5-methoxy-4-[(1R,2S,3R,6S)-6-methyl-3-propan-2-yl-7-oxabicyclo[4.1.0]heptan-2-yl]phenyl] acetate is sourced from PubChem (CID 135009207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).