methyl (1R,2S,5E)-2-[(E)-1-acetyloxy-5,6-dihydroxy-6-methylhept-2-en-2-yl]-5-methyl-9-methylidenecyclonon-5-ene-1-carboxylate

C23H36O6 — CID 11596661

IUPACmethyl (1R,2S,5E)-2-[(E)-1-acetyloxy-5,6-dihydroxy-6-methylhept-2-en-2-yl]-5-methyl-9-methylidenecyclonon-5-ene-1-carboxylate
SMILESC=C1CC/C=C(\C)CC[C@H](/C(=C\CC(O)C(C)(C)O)COC(C)=O)[C@H]1C(=O)OC
InChIInChI=1S/C23H36O6/c1-15-8-7-9-16(2)21(22(26)28-6)19(12-10-15)18(14-29-17(3)24)11-13-20(25)23(4,5)27/h8,11,19-21,25,27H,2,7,9-10,12-14H2,1,3-6H3/b15-8+,18-11-/t19-,20?,21+/m1/s1
InChIKeyYGHNFMWREFYWQH-ORVCBHKISA-N
MW408.54 g/mol
LogP3.48
Rot. Bonds7

About methyl (1R,2S,5E)-2-[(E)-1-acetyloxy-5,6-dihydroxy-6-methylhept-2-en-2-yl]-5-methyl-9-methylidenecyclonon-5-ene-1-carboxylate

methyl (1R,2S,5E)-2-[(E)-1-acetyloxy-5,6-dihydroxy-6-methylhept-2-en-2-yl]-5-methyl-9-methylidenecyclonon-5-ene-1-carboxylate (PubChem CID 11596661) has the molecular formula C23H36O6 and a molecular weight of 408.54 g/mol. Its IUPAC name is methyl (1R,2S,5E)-2-[(E)-1-acetyloxy-5,6-dihydroxy-6-methylhept-2-en-2-yl]-5-methyl-9-methylidenecyclonon-5-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,5E)-2-[(E)-1-acetyloxy-5,6-dihydroxy-6-methylhept-2-en-2-yl]-5-methyl-9-methylidenecyclonon-5-ene-1-carboxylate
PubChem CID11596661
Molecular FormulaC23H36O6
Molecular Weight408.54 g/mol
Exact Mass408.25
IUPAC Namemethyl (1R,2S,5E)-2-[(E)-1-acetyloxy-5,6-dihydroxy-6-methylhept-2-en-2-yl]-5-methyl-9-methylidenecyclonon-5-ene-1-carboxylate
SMILESC=C1CC/C=C(\C)CC[C@H](/C(=C\CC(O)C(C)(C)O)COC(C)=O)[C@H]1C(=O)OC
InChIInChI=1S/C23H36O6/c1-15-8-7-9-16(2)21(22(26)28-6)19(12-10-15)18(14-29-17(3)24)11-13-20(25)23(4,5)27/h8,11,19-21,25,27H,2,7,9-10,12-14H2,1,3-6H3/b15-8+,18-11-/t19-,20?,21+/m1/s1
InChIKeyYGHNFMWREFYWQH-ORVCBHKISA-N
XLogP3.48
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (1R,2S,5E)-2-[(E)-1-acetyloxy-5,6-dihydroxy-6-methylhept-2-en-2-yl]-5-methyl-9-methylidenecyclonon-5-ene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,5E)-2-[(E)-1-acetyloxy-5,6-dihydroxy-6-methylhept-2-en-2-yl]-5-methyl-9-methylidenecyclonon-5-ene-1-carboxylate?
The IUPAC name of methyl (1R,2S,5E)-2-[(E)-1-acetyloxy-5,6-dihydroxy-6-methylhept-2-en-2-yl]-5-methyl-9-methylidenecyclonon-5-ene-1-carboxylate (CID 11596661) is methyl (1R,2S,5E)-2-[(E)-1-acetyloxy-5,6-dihydroxy-6-methylhept-2-en-2-yl]-5-methyl-9-methylidenecyclonon-5-ene-1-carboxylate.
What is the SMILES notation for methyl (1R,2S,5E)-2-[(E)-1-acetyloxy-5,6-dihydroxy-6-methylhept-2-en-2-yl]-5-methyl-9-methylidenecyclonon-5-ene-1-carboxylate?
The canonical SMILES for methyl (1R,2S,5E)-2-[(E)-1-acetyloxy-5,6-dihydroxy-6-methylhept-2-en-2-yl]-5-methyl-9-methylidenecyclonon-5-ene-1-carboxylate is C=C1CC/C=C(\C)CC[C@H](/C(=C\CC(O)C(C)(C)O)COC(C)=O)[C@H]1C(=O)OC.
What is the InChIKey of methyl (1R,2S,5E)-2-[(E)-1-acetyloxy-5,6-dihydroxy-6-methylhept-2-en-2-yl]-5-methyl-9-methylidenecyclonon-5-ene-1-carboxylate?
The InChIKey is YGHNFMWREFYWQH-ORVCBHKISA-N. The full InChI is InChI=1S/C23H36O6/c1-15-8-7-9-16(2)21(22(26)28-6)19(12-10-15)18(14-29-17(3)24)11-13-20(25)23(4,5)27/h8,11,19-21,25,27H,2,7,9-10,12-14H2,1,3-6H3/b15-8+,18-11-/t19-,20?,21+/m1/s1.
What are the key properties of methyl (1R,2S,5E)-2-[(E)-1-acetyloxy-5,6-dihydroxy-6-methylhept-2-en-2-yl]-5-methyl-9-methylidenecyclonon-5-ene-1-carboxylate?
methyl (1R,2S,5E)-2-[(E)-1-acetyloxy-5,6-dihydroxy-6-methylhept-2-en-2-yl]-5-methyl-9-methylidenecyclonon-5-ene-1-carboxylate has a molecular weight of 408.54 g/mol, XLogP of 3.48, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,5E)-2-[(E)-1-acetyloxy-5,6-dihydroxy-6-methylhept-2-en-2-yl]-5-methyl-9-methylidenecyclonon-5-ene-1-carboxylate is sourced from PubChem (CID 11596661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).