methyl (1S,3R,4S,6R,7S,9S,13R)-3,7-dihydroxy-1-methyl-11,14-dioxo-9-prop-1-en-2-yl-5,16-dioxatricyclo[11.2.1.04,6]hexadecane-6-carboxylate

C20H28O8 — CID 46844544

IUPACmethyl (1S,3R,4S,6R,7S,9S,13R)-3,7-dihydroxy-1-methyl-11,14-dioxo-9-prop-1-en-2-yl-5,16-dioxatricyclo[11.2.1.04,6]hexadecane-6-carboxylate
SMILESC=C(C)[C@@H]1CC(=O)C[C@H]2O[C@](C)(CC2=O)C[C@@H](O)[C@@H]2O[C@]2(C(=O)OC)[C@@H](O)C1
InChIInChI=1S/C20H28O8/c1-10(2)11-5-12(21)7-15-13(22)8-19(3,27-15)9-14(23)17-20(28-17,16(24)6-11)18(25)26-4/h11,14-17,23-24H,1,5-9H2,2-4H3/t11-,14-,15-,16+,17+,19-,20-/m1/s1
InChIKeyLQKBZDWBXWSEMX-VWIABPQRSA-N
MW396.44 g/mol
LogP0.47
Rot. Bonds2

About methyl (1S,3R,4S,6R,7S,9S,13R)-3,7-dihydroxy-1-methyl-11,14-dioxo-9-prop-1-en-2-yl-5,16-dioxatricyclo[11.2.1.04,6]hexadecane-6-carboxylate

methyl (1S,3R,4S,6R,7S,9S,13R)-3,7-dihydroxy-1-methyl-11,14-dioxo-9-prop-1-en-2-yl-5,16-dioxatricyclo[11.2.1.04,6]hexadecane-6-carboxylate (PubChem CID 46844544) has the molecular formula C20H28O8 and a molecular weight of 396.44 g/mol. Its IUPAC name is methyl (1S,3R,4S,6R,7S,9S,13R)-3,7-dihydroxy-1-methyl-11,14-dioxo-9-prop-1-en-2-yl-5,16-dioxatricyclo[11.2.1.04,6]hexadecane-6-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3R,4S,6R,7S,9S,13R)-3,7-dihydroxy-1-methyl-11,14-dioxo-9-prop-1-en-2-yl-5,16-dioxatricyclo[11.2.1.04,6]hexadecane-6-carboxylate
PubChem CID46844544
Molecular FormulaC20H28O8
Molecular Weight396.44 g/mol
Exact Mass396.18
IUPAC Namemethyl (1S,3R,4S,6R,7S,9S,13R)-3,7-dihydroxy-1-methyl-11,14-dioxo-9-prop-1-en-2-yl-5,16-dioxatricyclo[11.2.1.04,6]hexadecane-6-carboxylate
SMILESC=C(C)[C@@H]1CC(=O)C[C@H]2O[C@](C)(CC2=O)C[C@@H](O)[C@@H]2O[C@]2(C(=O)OC)[C@@H](O)C1
InChIInChI=1S/C20H28O8/c1-10(2)11-5-12(21)7-15-13(22)8-19(3,27-15)9-14(23)17-20(28-17,16(24)6-11)18(25)26-4/h11,14-17,23-24H,1,5-9H2,2-4H3/t11-,14-,15-,16+,17+,19-,20-/m1/s1
InChIKeyLQKBZDWBXWSEMX-VWIABPQRSA-N
XLogP0.47
TPSA122.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (1S,3R,4S,6R,7S,9S,13R)-3,7-dihydroxy-1-methyl-11,14-dioxo-9-prop-1-en-2-yl-5,16-dioxatricyclo[11.2.1.04,6]hexadecane-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,3R,4S,6R,7S,9S,13R)-3,7-dihydroxy-1-methyl-11,14-dioxo-9-prop-1-en-2-yl-5,16-dioxatricyclo[11.2.1.04,6]hexadecane-6-carboxylate?
The IUPAC name of methyl (1S,3R,4S,6R,7S,9S,13R)-3,7-dihydroxy-1-methyl-11,14-dioxo-9-prop-1-en-2-yl-5,16-dioxatricyclo[11.2.1.04,6]hexadecane-6-carboxylate (CID 46844544) is methyl (1S,3R,4S,6R,7S,9S,13R)-3,7-dihydroxy-1-methyl-11,14-dioxo-9-prop-1-en-2-yl-5,16-dioxatricyclo[11.2.1.04,6]hexadecane-6-carboxylate.
What is the SMILES notation for methyl (1S,3R,4S,6R,7S,9S,13R)-3,7-dihydroxy-1-methyl-11,14-dioxo-9-prop-1-en-2-yl-5,16-dioxatricyclo[11.2.1.04,6]hexadecane-6-carboxylate?
The canonical SMILES for methyl (1S,3R,4S,6R,7S,9S,13R)-3,7-dihydroxy-1-methyl-11,14-dioxo-9-prop-1-en-2-yl-5,16-dioxatricyclo[11.2.1.04,6]hexadecane-6-carboxylate is C=C(C)[C@@H]1CC(=O)C[C@H]2O[C@](C)(CC2=O)C[C@@H](O)[C@@H]2O[C@]2(C(=O)OC)[C@@H](O)C1.
What is the InChIKey of methyl (1S,3R,4S,6R,7S,9S,13R)-3,7-dihydroxy-1-methyl-11,14-dioxo-9-prop-1-en-2-yl-5,16-dioxatricyclo[11.2.1.04,6]hexadecane-6-carboxylate?
The InChIKey is LQKBZDWBXWSEMX-VWIABPQRSA-N. The full InChI is InChI=1S/C20H28O8/c1-10(2)11-5-12(21)7-15-13(22)8-19(3,27-15)9-14(23)17-20(28-17,16(24)6-11)18(25)26-4/h11,14-17,23-24H,1,5-9H2,2-4H3/t11-,14-,15-,16+,17+,19-,20-/m1/s1.
What are the key properties of methyl (1S,3R,4S,6R,7S,9S,13R)-3,7-dihydroxy-1-methyl-11,14-dioxo-9-prop-1-en-2-yl-5,16-dioxatricyclo[11.2.1.04,6]hexadecane-6-carboxylate?
methyl (1S,3R,4S,6R,7S,9S,13R)-3,7-dihydroxy-1-methyl-11,14-dioxo-9-prop-1-en-2-yl-5,16-dioxatricyclo[11.2.1.04,6]hexadecane-6-carboxylate has a molecular weight of 396.44 g/mol, XLogP of 0.47, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3R,4S,6R,7S,9S,13R)-3,7-dihydroxy-1-methyl-11,14-dioxo-9-prop-1-en-2-yl-5,16-dioxatricyclo[11.2.1.04,6]hexadecane-6-carboxylate is sourced from PubChem (CID 46844544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).