methyl (1S,2R,3S,6S,7S)-3-[(E,5R)-1-acetyloxy-5,6-dihydroxy-6-methylhept-2-en-2-yl]-6-methyl-8-oxatricyclo[5.2.2.01,6]undecane-2-carboxylate

C23H36O7 — CID 162909591

IUPACmethyl (1S,2R,3S,6S,7S)-3-[(E,5R)-1-acetyloxy-5,6-dihydroxy-6-methylhept-2-en-2-yl]-6-methyl-8-oxatricyclo[5.2.2.01,6]undecane-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H](/C(=C\C[C@@H](O)C(C)(C)O)COC(C)=O)CC[C@]2(C)[C@@H]3CC[C@]12CO3
InChIInChI=1S/C23H36O7/c1-14(24)29-12-15(6-7-17(25)21(2,3)27)16-8-10-22(4)18-9-11-23(22,13-30-18)19(16)20(26)28-5/h6,16-19,25,27H,7-13H2,1-5H3/b15-6-/t16-,17-,18+,19+,22-,23+/m1/s1
InChIKeyPVGXBCPJSPFGIO-JFMCTKAVSA-N
MW424.53 g/mol
LogP2.38
Rot. Bonds7

About methyl (1S,2R,3S,6S,7S)-3-[(E,5R)-1-acetyloxy-5,6-dihydroxy-6-methylhept-2-en-2-yl]-6-methyl-8-oxatricyclo[5.2.2.01,6]undecane-2-carboxylate

methyl (1S,2R,3S,6S,7S)-3-[(E,5R)-1-acetyloxy-5,6-dihydroxy-6-methylhept-2-en-2-yl]-6-methyl-8-oxatricyclo[5.2.2.01,6]undecane-2-carboxylate (PubChem CID 162909591) has the molecular formula C23H36O7 and a molecular weight of 424.53 g/mol. Its IUPAC name is methyl (1S,2R,3S,6S,7S)-3-[(E,5R)-1-acetyloxy-5,6-dihydroxy-6-methylhept-2-en-2-yl]-6-methyl-8-oxatricyclo[5.2.2.01,6]undecane-2-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,3S,6S,7S)-3-[(E,5R)-1-acetyloxy-5,6-dihydroxy-6-methylhept-2-en-2-yl]-6-methyl-8-oxatricyclo[5.2.2.01,6]undecane-2-carboxylate
PubChem CID162909591
Molecular FormulaC23H36O7
Molecular Weight424.53 g/mol
Exact Mass424.25
IUPAC Namemethyl (1S,2R,3S,6S,7S)-3-[(E,5R)-1-acetyloxy-5,6-dihydroxy-6-methylhept-2-en-2-yl]-6-methyl-8-oxatricyclo[5.2.2.01,6]undecane-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H](/C(=C\C[C@@H](O)C(C)(C)O)COC(C)=O)CC[C@]2(C)[C@@H]3CC[C@]12CO3
InChIInChI=1S/C23H36O7/c1-14(24)29-12-15(6-7-17(25)21(2,3)27)16-8-10-22(4)18-9-11-23(22,13-30-18)19(16)20(26)28-5/h6,16-19,25,27H,7-13H2,1-5H3/b15-6-/t16-,17-,18+,19+,22-,23+/m1/s1
InChIKeyPVGXBCPJSPFGIO-JFMCTKAVSA-N
XLogP2.38
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (1S,2R,3S,6S,7S)-3-[(E,5R)-1-acetyloxy-5,6-dihydroxy-6-methylhept-2-en-2-yl]-6-methyl-8-oxatricyclo[5.2.2.01,6]undecane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,3S,6S,7S)-3-[(E,5R)-1-acetyloxy-5,6-dihydroxy-6-methylhept-2-en-2-yl]-6-methyl-8-oxatricyclo[5.2.2.01,6]undecane-2-carboxylate?
The IUPAC name of methyl (1S,2R,3S,6S,7S)-3-[(E,5R)-1-acetyloxy-5,6-dihydroxy-6-methylhept-2-en-2-yl]-6-methyl-8-oxatricyclo[5.2.2.01,6]undecane-2-carboxylate (CID 162909591) is methyl (1S,2R,3S,6S,7S)-3-[(E,5R)-1-acetyloxy-5,6-dihydroxy-6-methylhept-2-en-2-yl]-6-methyl-8-oxatricyclo[5.2.2.01,6]undecane-2-carboxylate.
What is the SMILES notation for methyl (1S,2R,3S,6S,7S)-3-[(E,5R)-1-acetyloxy-5,6-dihydroxy-6-methylhept-2-en-2-yl]-6-methyl-8-oxatricyclo[5.2.2.01,6]undecane-2-carboxylate?
The canonical SMILES for methyl (1S,2R,3S,6S,7S)-3-[(E,5R)-1-acetyloxy-5,6-dihydroxy-6-methylhept-2-en-2-yl]-6-methyl-8-oxatricyclo[5.2.2.01,6]undecane-2-carboxylate is COC(=O)[C@@H]1[C@@H](/C(=C\C[C@@H](O)C(C)(C)O)COC(C)=O)CC[C@]2(C)[C@@H]3CC[C@]12CO3.
What is the InChIKey of methyl (1S,2R,3S,6S,7S)-3-[(E,5R)-1-acetyloxy-5,6-dihydroxy-6-methylhept-2-en-2-yl]-6-methyl-8-oxatricyclo[5.2.2.01,6]undecane-2-carboxylate?
The InChIKey is PVGXBCPJSPFGIO-JFMCTKAVSA-N. The full InChI is InChI=1S/C23H36O7/c1-14(24)29-12-15(6-7-17(25)21(2,3)27)16-8-10-22(4)18-9-11-23(22,13-30-18)19(16)20(26)28-5/h6,16-19,25,27H,7-13H2,1-5H3/b15-6-/t16-,17-,18+,19+,22-,23+/m1/s1.
What are the key properties of methyl (1S,2R,3S,6S,7S)-3-[(E,5R)-1-acetyloxy-5,6-dihydroxy-6-methylhept-2-en-2-yl]-6-methyl-8-oxatricyclo[5.2.2.01,6]undecane-2-carboxylate?
methyl (1S,2R,3S,6S,7S)-3-[(E,5R)-1-acetyloxy-5,6-dihydroxy-6-methylhept-2-en-2-yl]-6-methyl-8-oxatricyclo[5.2.2.01,6]undecane-2-carboxylate has a molecular weight of 424.53 g/mol, XLogP of 2.38, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,3S,6S,7S)-3-[(E,5R)-1-acetyloxy-5,6-dihydroxy-6-methylhept-2-en-2-yl]-6-methyl-8-oxatricyclo[5.2.2.01,6]undecane-2-carboxylate is sourced from PubChem (CID 162909591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).