methyl 7-hydroxy-3,7-dimethyl-6-(3-methyl-2-oxononylidene)cyclopenta[c]pyran-5-carboxylate

C22H30O5 — CID 73193429

IUPACmethyl 7-hydroxy-3,7-dimethyl-6-(3-methyl-2-oxononylidene)cyclopenta[c]pyran-5-carboxylate
SMILESCCCCCCC(C)C(=O)C=C1C(C(=O)OC)=C2C=C(C)OC=C2C1(C)O
InChIInChI=1S/C22H30O5/c1-6-7-8-9-10-14(2)19(23)12-17-20(21(24)26-5)16-11-15(3)27-13-18(16)22(17,4)25/h11-14,25H,6-10H2,1-5H3
InChIKeyAZRKTTNHSKOLMR-UHFFFAOYSA-N
MW374.48 g/mol
LogP4.14
Rot. Bonds8

About methyl 7-hydroxy-3,7-dimethyl-6-(3-methyl-2-oxononylidene)cyclopenta[c]pyran-5-carboxylate

methyl 7-hydroxy-3,7-dimethyl-6-(3-methyl-2-oxononylidene)cyclopenta[c]pyran-5-carboxylate (PubChem CID 73193429) has the molecular formula C22H30O5 and a molecular weight of 374.48 g/mol. Its IUPAC name is methyl 7-hydroxy-3,7-dimethyl-6-(3-methyl-2-oxononylidene)cyclopenta[c]pyran-5-carboxylate.

Molecular Properties

Compound Namemethyl 7-hydroxy-3,7-dimethyl-6-(3-methyl-2-oxononylidene)cyclopenta[c]pyran-5-carboxylate
PubChem CID73193429
Molecular FormulaC22H30O5
Molecular Weight374.48 g/mol
Exact Mass374.21
IUPAC Namemethyl 7-hydroxy-3,7-dimethyl-6-(3-methyl-2-oxononylidene)cyclopenta[c]pyran-5-carboxylate
SMILESCCCCCCC(C)C(=O)C=C1C(C(=O)OC)=C2C=C(C)OC=C2C1(C)O
InChIInChI=1S/C22H30O5/c1-6-7-8-9-10-14(2)19(23)12-17-20(21(24)26-5)16-11-15(3)27-13-18(16)22(17,4)25/h11-14,25H,6-10H2,1-5H3
InChIKeyAZRKTTNHSKOLMR-UHFFFAOYSA-N
XLogP4.14
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

Violapyrone D
CID 72947853
Sequoiatone E
CID 10872842
Sequoiatone D
CID 10883657
Sequoiatone C
CID 10915738
Blumiolide-C
CID 11551661
methyl (6E,7R)-7-hydroxy-3,7-dimethyl-6-[(3S)-3-methyl-2-oxononylidene]cyclopenta[c]pyran-5-carboxylate
CID 15382209
Glabramycin C
CID 44131329
Sequoiatone A
CID 9978464
Sequoiatone F
CID 11728522
Hainanmycin A
CID 139591226
methyl (2Z)-2-[(5R)-3,5-diethyl-5-[(2S)-2-ethyl-5-oxohexyl]furan-2-ylidene]acetate
CID 71451880
methyl (6Z,7R)-7-hydroxy-3,7-dimethyl-6-[(3S)-3-methyl-2-oxononylidene]cyclopenta[c]pyran-5-carboxylate
CID 10761952

Frequently Asked Questions

What is the IUPAC name of methyl 7-hydroxy-3,7-dimethyl-6-(3-methyl-2-oxononylidene)cyclopenta[c]pyran-5-carboxylate?
The IUPAC name of methyl 7-hydroxy-3,7-dimethyl-6-(3-methyl-2-oxononylidene)cyclopenta[c]pyran-5-carboxylate (CID 73193429) is methyl 7-hydroxy-3,7-dimethyl-6-(3-methyl-2-oxononylidene)cyclopenta[c]pyran-5-carboxylate.
What is the SMILES notation for methyl 7-hydroxy-3,7-dimethyl-6-(3-methyl-2-oxononylidene)cyclopenta[c]pyran-5-carboxylate?
The canonical SMILES for methyl 7-hydroxy-3,7-dimethyl-6-(3-methyl-2-oxononylidene)cyclopenta[c]pyran-5-carboxylate is CCCCCCC(C)C(=O)C=C1C(C(=O)OC)=C2C=C(C)OC=C2C1(C)O.
What is the InChIKey of methyl 7-hydroxy-3,7-dimethyl-6-(3-methyl-2-oxononylidene)cyclopenta[c]pyran-5-carboxylate?
The InChIKey is AZRKTTNHSKOLMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O5/c1-6-7-8-9-10-14(2)19(23)12-17-20(21(24)26-5)16-11-15(3)27-13-18(16)22(17,4)25/h11-14,25H,6-10H2,1-5H3.
What are the key properties of methyl 7-hydroxy-3,7-dimethyl-6-(3-methyl-2-oxononylidene)cyclopenta[c]pyran-5-carboxylate?
methyl 7-hydroxy-3,7-dimethyl-6-(3-methyl-2-oxononylidene)cyclopenta[c]pyran-5-carboxylate has a molecular weight of 374.48 g/mol, XLogP of 4.14, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-hydroxy-3,7-dimethyl-6-(3-methyl-2-oxononylidene)cyclopenta[c]pyran-5-carboxylate is sourced from PubChem (CID 73193429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).