methyl (6E,7R)-7-hydroxy-6-[(3S)-9-hydroxy-3-methyl-2-oxononylidene]-1,7-dimethylcyclopenta[c]pyran-5-carboxylate

C22H30O6 — CID 10872842

IUPACmethyl (6E,7R)-7-hydroxy-6-[(3S)-9-hydroxy-3-methyl-2-oxononylidene]-1,7-dimethylcyclopenta[c]pyran-5-carboxylate
SMILESCOC(=O)C1=C2C=COC(C)=C2[C@](C)(O)/C1=C/C(=O)[C@@H](C)CCCCCCO
InChIInChI=1S/C22H30O6/c1-14(9-7-5-6-8-11-23)18(24)13-17-19(21(25)27-4)16-10-12-28-15(2)20(16)22(17,3)26/h10,12-14,23,26H,5-9,11H2,1-4H3/b17-13+/t14-,22+/m0/s1
InChIKeyBJRVUWKADRHSIV-TVXHFNGESA-N
MW390.48 g/mol
LogP3.11
Rot. Bonds9

About methyl (6E,7R)-7-hydroxy-6-[(3S)-9-hydroxy-3-methyl-2-oxononylidene]-1,7-dimethylcyclopenta[c]pyran-5-carboxylate

methyl (6E,7R)-7-hydroxy-6-[(3S)-9-hydroxy-3-methyl-2-oxononylidene]-1,7-dimethylcyclopenta[c]pyran-5-carboxylate (PubChem CID 10872842) has the molecular formula C22H30O6 and a molecular weight of 390.48 g/mol. Its IUPAC name is methyl (6E,7R)-7-hydroxy-6-[(3S)-9-hydroxy-3-methyl-2-oxononylidene]-1,7-dimethylcyclopenta[c]pyran-5-carboxylate.

Molecular Properties

Compound Namemethyl (6E,7R)-7-hydroxy-6-[(3S)-9-hydroxy-3-methyl-2-oxononylidene]-1,7-dimethylcyclopenta[c]pyran-5-carboxylate
PubChem CID10872842
Molecular FormulaC22H30O6
Molecular Weight390.48 g/mol
Exact Mass390.20
IUPAC Namemethyl (6E,7R)-7-hydroxy-6-[(3S)-9-hydroxy-3-methyl-2-oxononylidene]-1,7-dimethylcyclopenta[c]pyran-5-carboxylate
SMILESCOC(=O)C1=C2C=COC(C)=C2[C@](C)(O)/C1=C/C(=O)[C@@H](C)CCCCCCO
InChIInChI=1S/C22H30O6/c1-14(9-7-5-6-8-11-23)18(24)13-17-19(21(25)27-4)16-10-12-28-15(2)20(16)22(17,3)26/h10,12-14,23,26H,5-9,11H2,1-4H3/b17-13+/t14-,22+/m0/s1
InChIKeyBJRVUWKADRHSIV-TVXHFNGESA-N
XLogP3.11
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (6E,7R)-7-hydroxy-6-[(3S)-9-hydroxy-3-methyl-2-oxononylidene]-1,7-dimethylcyclopenta[c]pyran-5-carboxylate?
The IUPAC name of methyl (6E,7R)-7-hydroxy-6-[(3S)-9-hydroxy-3-methyl-2-oxononylidene]-1,7-dimethylcyclopenta[c]pyran-5-carboxylate (CID 10872842) is methyl (6E,7R)-7-hydroxy-6-[(3S)-9-hydroxy-3-methyl-2-oxononylidene]-1,7-dimethylcyclopenta[c]pyran-5-carboxylate.
What is the SMILES notation for methyl (6E,7R)-7-hydroxy-6-[(3S)-9-hydroxy-3-methyl-2-oxononylidene]-1,7-dimethylcyclopenta[c]pyran-5-carboxylate?
The canonical SMILES for methyl (6E,7R)-7-hydroxy-6-[(3S)-9-hydroxy-3-methyl-2-oxononylidene]-1,7-dimethylcyclopenta[c]pyran-5-carboxylate is COC(=O)C1=C2C=COC(C)=C2[C@](C)(O)/C1=C/C(=O)[C@@H](C)CCCCCCO.
What is the InChIKey of methyl (6E,7R)-7-hydroxy-6-[(3S)-9-hydroxy-3-methyl-2-oxononylidene]-1,7-dimethylcyclopenta[c]pyran-5-carboxylate?
The InChIKey is BJRVUWKADRHSIV-TVXHFNGESA-N. The full InChI is InChI=1S/C22H30O6/c1-14(9-7-5-6-8-11-23)18(24)13-17-19(21(25)27-4)16-10-12-28-15(2)20(16)22(17,3)26/h10,12-14,23,26H,5-9,11H2,1-4H3/b17-13+/t14-,22+/m0/s1.
What are the key properties of methyl (6E,7R)-7-hydroxy-6-[(3S)-9-hydroxy-3-methyl-2-oxononylidene]-1,7-dimethylcyclopenta[c]pyran-5-carboxylate?
methyl (6E,7R)-7-hydroxy-6-[(3S)-9-hydroxy-3-methyl-2-oxononylidene]-1,7-dimethylcyclopenta[c]pyran-5-carboxylate has a molecular weight of 390.48 g/mol, XLogP of 3.11, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6E,7R)-7-hydroxy-6-[(3S)-9-hydroxy-3-methyl-2-oxononylidene]-1,7-dimethylcyclopenta[c]pyran-5-carboxylate is sourced from PubChem (CID 10872842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).