methyl 2-[(1S,9R)-4,8-dihydroxy-5-[(5R)-7-iodo-5-methyl-2-oxooct-7-enyl]-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate

C22H33IO8 — CID 139296932

IUPACmethyl 2-[(1S,9R)-4,8-dihydroxy-5-[(5R)-7-iodo-5-methyl-2-oxooct-7-enyl]-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate
SMILESC=C(I)C[C@H](C)CCC(=O)CC1OC2C(O[C@H]3CCC(CC(=O)OC)O[C@@H]3C2O)C1O
InChIInChI=1S/C22H33IO8/c1-11(8-12(2)23)4-5-13(24)9-16-18(26)21-22(31-16)19(27)20-15(30-21)7-6-14(29-20)10-17(25)28-3/h11,14-16,18-22,26-27H,2,4-10H2,1,3H3/t11-,14?,15+,16?,18?,19?,20+,21?,22?/m1/s1
InChIKeyACEOJIOTAXKPAG-SBSRDBQOSA-N
MW552.40 g/mol
LogP2.07
Rot. Bonds9

About methyl 2-[(1S,9R)-4,8-dihydroxy-5-[(5R)-7-iodo-5-methyl-2-oxooct-7-enyl]-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate

methyl 2-[(1S,9R)-4,8-dihydroxy-5-[(5R)-7-iodo-5-methyl-2-oxooct-7-enyl]-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate (PubChem CID 139296932) has the molecular formula C22H33IO8 and a molecular weight of 552.40 g/mol. Its IUPAC name is methyl 2-[(1S,9R)-4,8-dihydroxy-5-[(5R)-7-iodo-5-methyl-2-oxooct-7-enyl]-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1S,9R)-4,8-dihydroxy-5-[(5R)-7-iodo-5-methyl-2-oxooct-7-enyl]-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate
PubChem CID139296932
Molecular FormulaC22H33IO8
Molecular Weight552.40 g/mol
Exact Mass552.12
IUPAC Namemethyl 2-[(1S,9R)-4,8-dihydroxy-5-[(5R)-7-iodo-5-methyl-2-oxooct-7-enyl]-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate
SMILESC=C(I)C[C@H](C)CCC(=O)CC1OC2C(O[C@H]3CCC(CC(=O)OC)O[C@@H]3C2O)C1O
InChIInChI=1S/C22H33IO8/c1-11(8-12(2)23)4-5-13(24)9-16-18(26)21-22(31-16)19(27)20-15(30-21)7-6-14(29-20)10-17(25)28-3/h11,14-16,18-22,26-27H,2,4-10H2,1,3H3/t11-,14?,15+,16?,18?,19?,20+,21?,22?/m1/s1
InChIKeyACEOJIOTAXKPAG-SBSRDBQOSA-N
XLogP2.07
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.40
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 2-[(1S,9R)-4,8-dihydroxy-5-[(5R)-7-iodo-5-methyl-2-oxooct-7-enyl]-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]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 methyl 2-[(1S,9R)-4,8-dihydroxy-5-[(5R)-7-iodo-5-methyl-2-oxooct-7-enyl]-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate?
The IUPAC name of methyl 2-[(1S,9R)-4,8-dihydroxy-5-[(5R)-7-iodo-5-methyl-2-oxooct-7-enyl]-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate (CID 139296932) is methyl 2-[(1S,9R)-4,8-dihydroxy-5-[(5R)-7-iodo-5-methyl-2-oxooct-7-enyl]-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate.
What is the SMILES notation for methyl 2-[(1S,9R)-4,8-dihydroxy-5-[(5R)-7-iodo-5-methyl-2-oxooct-7-enyl]-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate?
The canonical SMILES for methyl 2-[(1S,9R)-4,8-dihydroxy-5-[(5R)-7-iodo-5-methyl-2-oxooct-7-enyl]-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate is C=C(I)C[C@H](C)CCC(=O)CC1OC2C(O[C@H]3CCC(CC(=O)OC)O[C@@H]3C2O)C1O.
What is the InChIKey of methyl 2-[(1S,9R)-4,8-dihydroxy-5-[(5R)-7-iodo-5-methyl-2-oxooct-7-enyl]-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate?
The InChIKey is ACEOJIOTAXKPAG-SBSRDBQOSA-N. The full InChI is InChI=1S/C22H33IO8/c1-11(8-12(2)23)4-5-13(24)9-16-18(26)21-22(31-16)19(27)20-15(30-21)7-6-14(29-20)10-17(25)28-3/h11,14-16,18-22,26-27H,2,4-10H2,1,3H3/t11-,14?,15+,16?,18?,19?,20+,21?,22?/m1/s1.
What are the key properties of methyl 2-[(1S,9R)-4,8-dihydroxy-5-[(5R)-7-iodo-5-methyl-2-oxooct-7-enyl]-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate?
methyl 2-[(1S,9R)-4,8-dihydroxy-5-[(5R)-7-iodo-5-methyl-2-oxooct-7-enyl]-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate has a molecular weight of 552.40 g/mol, XLogP of 2.07, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S,9R)-4,8-dihydroxy-5-[(5R)-7-iodo-5-methyl-2-oxooct-7-enyl]-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate is sourced from PubChem (CID 139296932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).