[(1S,2R,6R,7R,9S,11R,16R)-4,4,11-trimethyl-14-oxo-3,5,8,10-tetraoxatetracyclo[7.7.0.02,6.011,16]hexadec-12-en-7-yl]methyl acetate

C18H24O7 — CID 139181334

IUPAC[(1S,2R,6R,7R,9S,11R,16R)-4,4,11-trimethyl-14-oxo-3,5,8,10-tetraoxatetracyclo[7.7.0.02,6.011,16]hexadec-12-en-7-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H]2O[C@]3(C)C=CC(=O)C[C@@H]3[C@H]2[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C18H24O7/c1-9(19)21-8-12-14-15(24-17(2,3)23-14)13-11-7-10(20)5-6-18(11,4)25-16(13)22-12/h5-6,11-16H,7-8H2,1-4H3/t11-,12-,13+,14+,15-,16+,18-/m1/s1
InChIKeyJRRHWZKJLCSHSD-JDLDVZEOSA-N
MW352.38 g/mol
LogP1.34
Rot. Bonds2

About [(1S,2R,6R,7R,9S,11R,16R)-4,4,11-trimethyl-14-oxo-3,5,8,10-tetraoxatetracyclo[7.7.0.02,6.011,16]hexadec-12-en-7-yl]methyl acetate

[(1S,2R,6R,7R,9S,11R,16R)-4,4,11-trimethyl-14-oxo-3,5,8,10-tetraoxatetracyclo[7.7.0.02,6.011,16]hexadec-12-en-7-yl]methyl acetate (PubChem CID 139181334) has the molecular formula C18H24O7 and a molecular weight of 352.38 g/mol. Its IUPAC name is [(1S,2R,6R,7R,9S,11R,16R)-4,4,11-trimethyl-14-oxo-3,5,8,10-tetraoxatetracyclo[7.7.0.02,6.011,16]hexadec-12-en-7-yl]methyl acetate.

Molecular Properties

Compound Name[(1S,2R,6R,7R,9S,11R,16R)-4,4,11-trimethyl-14-oxo-3,5,8,10-tetraoxatetracyclo[7.7.0.02,6.011,16]hexadec-12-en-7-yl]methyl acetate
PubChem CID139181334
Molecular FormulaC18H24O7
Molecular Weight352.38 g/mol
Exact Mass352.15
IUPAC Name[(1S,2R,6R,7R,9S,11R,16R)-4,4,11-trimethyl-14-oxo-3,5,8,10-tetraoxatetracyclo[7.7.0.02,6.011,16]hexadec-12-en-7-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H]2O[C@]3(C)C=CC(=O)C[C@@H]3[C@H]2[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C18H24O7/c1-9(19)21-8-12-14-15(24-17(2,3)23-14)13-11-7-10(20)5-6-18(11,4)25-16(13)22-12/h5-6,11-16H,7-8H2,1-4H3/t11-,12-,13+,14+,15-,16+,18-/m1/s1
InChIKeyJRRHWZKJLCSHSD-JDLDVZEOSA-N
XLogP1.34
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.38
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(1S,2R,6R,7R,9S,11R,16R)-4,4,11-trimethyl-14-oxo-3,5,8,10-tetraoxatetracyclo[7.7.0.02,6.011,16]hexadec-12-en-7-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,2R,6R,7R,9S,11R,16R)-4,4,11-trimethyl-14-oxo-3,5,8,10-tetraoxatetracyclo[7.7.0.02,6.011,16]hexadec-12-en-7-yl]methyl acetate?
The IUPAC name of [(1S,2R,6R,7R,9S,11R,16R)-4,4,11-trimethyl-14-oxo-3,5,8,10-tetraoxatetracyclo[7.7.0.02,6.011,16]hexadec-12-en-7-yl]methyl acetate (CID 139181334) is [(1S,2R,6R,7R,9S,11R,16R)-4,4,11-trimethyl-14-oxo-3,5,8,10-tetraoxatetracyclo[7.7.0.02,6.011,16]hexadec-12-en-7-yl]methyl acetate.
What is the SMILES notation for [(1S,2R,6R,7R,9S,11R,16R)-4,4,11-trimethyl-14-oxo-3,5,8,10-tetraoxatetracyclo[7.7.0.02,6.011,16]hexadec-12-en-7-yl]methyl acetate?
The canonical SMILES for [(1S,2R,6R,7R,9S,11R,16R)-4,4,11-trimethyl-14-oxo-3,5,8,10-tetraoxatetracyclo[7.7.0.02,6.011,16]hexadec-12-en-7-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H]2O[C@]3(C)C=CC(=O)C[C@@H]3[C@H]2[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of [(1S,2R,6R,7R,9S,11R,16R)-4,4,11-trimethyl-14-oxo-3,5,8,10-tetraoxatetracyclo[7.7.0.02,6.011,16]hexadec-12-en-7-yl]methyl acetate?
The InChIKey is JRRHWZKJLCSHSD-JDLDVZEOSA-N. The full InChI is InChI=1S/C18H24O7/c1-9(19)21-8-12-14-15(24-17(2,3)23-14)13-11-7-10(20)5-6-18(11,4)25-16(13)22-12/h5-6,11-16H,7-8H2,1-4H3/t11-,12-,13+,14+,15-,16+,18-/m1/s1.
What are the key properties of [(1S,2R,6R,7R,9S,11R,16R)-4,4,11-trimethyl-14-oxo-3,5,8,10-tetraoxatetracyclo[7.7.0.02,6.011,16]hexadec-12-en-7-yl]methyl acetate?
[(1S,2R,6R,7R,9S,11R,16R)-4,4,11-trimethyl-14-oxo-3,5,8,10-tetraoxatetracyclo[7.7.0.02,6.011,16]hexadec-12-en-7-yl]methyl acetate has a molecular weight of 352.38 g/mol, XLogP of 1.34, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,6R,7R,9S,11R,16R)-4,4,11-trimethyl-14-oxo-3,5,8,10-tetraoxatetracyclo[7.7.0.02,6.011,16]hexadec-12-en-7-yl]methyl acetate is sourced from PubChem (CID 139181334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).