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

C21H31IO8 — CID 139296654

IUPACmethyl 2-[(1S,9R)-4,8-dihydroxy-5-(7-iodo-2-oxooct-7-enyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate
SMILESC=C(I)CCCCC(=O)CC1OC2C(O[C@H]3CCC(CC(=O)OC)O[C@@H]3C2O)C1O
InChIInChI=1S/C21H31IO8/c1-11(22)5-3-4-6-12(23)9-15-17(25)20-21(30-15)18(26)19-14(29-20)8-7-13(28-19)10-16(24)27-2/h13-15,17-21,25-26H,1,3-10H2,2H3/t13?,14-,15?,17?,18?,19-,20?,21?/m0/s1
InChIKeyJMRWRBXYPSXJOW-PXUWKMGLSA-N
MW538.38 g/mol
LogP1.82
Rot. Bonds9

About methyl 2-[(1S,9R)-4,8-dihydroxy-5-(7-iodo-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-(7-iodo-2-oxooct-7-enyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate (PubChem CID 139296654) has the molecular formula C21H31IO8 and a molecular weight of 538.38 g/mol. Its IUPAC name is methyl 2-[(1S,9R)-4,8-dihydroxy-5-(7-iodo-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-(7-iodo-2-oxooct-7-enyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate
PubChem CID139296654
Molecular FormulaC21H31IO8
Molecular Weight538.38 g/mol
Exact Mass538.11
IUPAC Namemethyl 2-[(1S,9R)-4,8-dihydroxy-5-(7-iodo-2-oxooct-7-enyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate
SMILESC=C(I)CCCCC(=O)CC1OC2C(O[C@H]3CCC(CC(=O)OC)O[C@@H]3C2O)C1O
InChIInChI=1S/C21H31IO8/c1-11(22)5-3-4-6-12(23)9-15-17(25)20-21(30-15)18(26)19-14(29-20)8-7-13(28-19)10-16(24)27-2/h13-15,17-21,25-26H,1,3-10H2,2H3/t13?,14-,15?,17?,18?,19-,20?,21?/m0/s1
InChIKeyJMRWRBXYPSXJOW-PXUWKMGLSA-N
XLogP1.82
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.38
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,9R)-4,8-dihydroxy-5-(7-iodo-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-(7-iodo-2-oxooct-7-enyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate (CID 139296654) is methyl 2-[(1S,9R)-4,8-dihydroxy-5-(7-iodo-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-(7-iodo-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-(7-iodo-2-oxooct-7-enyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate is C=C(I)CCCCC(=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-(7-iodo-2-oxooct-7-enyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate?
The InChIKey is JMRWRBXYPSXJOW-PXUWKMGLSA-N. The full InChI is InChI=1S/C21H31IO8/c1-11(22)5-3-4-6-12(23)9-15-17(25)20-21(30-15)18(26)19-14(29-20)8-7-13(28-19)10-16(24)27-2/h13-15,17-21,25-26H,1,3-10H2,2H3/t13?,14-,15?,17?,18?,19-,20?,21?/m0/s1.
What are the key properties of methyl 2-[(1S,9R)-4,8-dihydroxy-5-(7-iodo-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-(7-iodo-2-oxooct-7-enyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate has a molecular weight of 538.38 g/mol, XLogP of 1.82, 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-(7-iodo-2-oxooct-7-enyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate is sourced from PubChem (CID 139296654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).