methyl (6E,7S,7aS)-7-hydroxy-3,7-dimethyl-6-[(3S)-3-methyl-2-oxononylidene]-1,7a-dihydrocyclopenta[c]pyran-5-carboxylate

C22H32O5 — CID 163053862

IUPACmethyl (6E,7S,7aS)-7-hydroxy-3,7-dimethyl-6-[(3S)-3-methyl-2-oxononylidene]-1,7a-dihydrocyclopenta[c]pyran-5-carboxylate
SMILESCCCCCC[C@H](C)C(=O)/C=C1\C(C(=O)OC)=C2C=C(C)OC[C@H]2[C@]1(C)O
InChIInChI=1S/C22H32O5/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/h11-12,14,18,25H,6-10,13H2,1-5H3/b17-12+/t14-,18+,22+/m0/s1
InChIKeyZSIVCMRKIFUXRS-LYJCKQTBSA-N
MW376.49 g/mol
LogP3.87
Rot. Bonds8

About methyl (6E,7S,7aS)-7-hydroxy-3,7-dimethyl-6-[(3S)-3-methyl-2-oxononylidene]-1,7a-dihydrocyclopenta[c]pyran-5-carboxylate

methyl (6E,7S,7aS)-7-hydroxy-3,7-dimethyl-6-[(3S)-3-methyl-2-oxononylidene]-1,7a-dihydrocyclopenta[c]pyran-5-carboxylate (PubChem CID 163053862) has the molecular formula C22H32O5 and a molecular weight of 376.49 g/mol. Its IUPAC name is methyl (6E,7S,7aS)-7-hydroxy-3,7-dimethyl-6-[(3S)-3-methyl-2-oxononylidene]-1,7a-dihydrocyclopenta[c]pyran-5-carboxylate.

Molecular Properties

Compound Namemethyl (6E,7S,7aS)-7-hydroxy-3,7-dimethyl-6-[(3S)-3-methyl-2-oxononylidene]-1,7a-dihydrocyclopenta[c]pyran-5-carboxylate
PubChem CID163053862
Molecular FormulaC22H32O5
Molecular Weight376.49 g/mol
Exact Mass376.22
IUPAC Namemethyl (6E,7S,7aS)-7-hydroxy-3,7-dimethyl-6-[(3S)-3-methyl-2-oxononylidene]-1,7a-dihydrocyclopenta[c]pyran-5-carboxylate
SMILESCCCCCC[C@H](C)C(=O)/C=C1\C(C(=O)OC)=C2C=C(C)OC[C@H]2[C@]1(C)O
InChIInChI=1S/C22H32O5/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/h11-12,14,18,25H,6-10,13H2,1-5H3/b17-12+/t14-,18+,22+/m0/s1
InChIKeyZSIVCMRKIFUXRS-LYJCKQTBSA-N
XLogP3.87
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 53.87
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

(3aR,4S,7aR)-2,3,3a,4,7,7a-Hexahydro-6-(hydroxymethyl)-5-((1S)-4-hydroxy-1-methylbutyl)-3-methylene-2-oxo-4-benzofuranyl (2Z)-2-methyl-2-butenoate
CID 5281445
Atranone Q
CID 145721050
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
[6-(Hydroxymethyl)-5-(5-hydroxypentan-2-yl)-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-4-yl] 2-methylbut-2-enoate
CID 3827616
Hainanmycin A
CID 139591226

Frequently Asked Questions

What is the IUPAC name of methyl (6E,7S,7aS)-7-hydroxy-3,7-dimethyl-6-[(3S)-3-methyl-2-oxononylidene]-1,7a-dihydrocyclopenta[c]pyran-5-carboxylate?
The IUPAC name of methyl (6E,7S,7aS)-7-hydroxy-3,7-dimethyl-6-[(3S)-3-methyl-2-oxononylidene]-1,7a-dihydrocyclopenta[c]pyran-5-carboxylate (CID 163053862) is methyl (6E,7S,7aS)-7-hydroxy-3,7-dimethyl-6-[(3S)-3-methyl-2-oxononylidene]-1,7a-dihydrocyclopenta[c]pyran-5-carboxylate.
What is the SMILES notation for methyl (6E,7S,7aS)-7-hydroxy-3,7-dimethyl-6-[(3S)-3-methyl-2-oxononylidene]-1,7a-dihydrocyclopenta[c]pyran-5-carboxylate?
The canonical SMILES for methyl (6E,7S,7aS)-7-hydroxy-3,7-dimethyl-6-[(3S)-3-methyl-2-oxononylidene]-1,7a-dihydrocyclopenta[c]pyran-5-carboxylate is CCCCCC[C@H](C)C(=O)/C=C1\C(C(=O)OC)=C2C=C(C)OC[C@H]2[C@]1(C)O.
What is the InChIKey of methyl (6E,7S,7aS)-7-hydroxy-3,7-dimethyl-6-[(3S)-3-methyl-2-oxononylidene]-1,7a-dihydrocyclopenta[c]pyran-5-carboxylate?
The InChIKey is ZSIVCMRKIFUXRS-LYJCKQTBSA-N. The full InChI is InChI=1S/C22H32O5/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/h11-12,14,18,25H,6-10,13H2,1-5H3/b17-12+/t14-,18+,22+/m0/s1.
What are the key properties of methyl (6E,7S,7aS)-7-hydroxy-3,7-dimethyl-6-[(3S)-3-methyl-2-oxononylidene]-1,7a-dihydrocyclopenta[c]pyran-5-carboxylate?
methyl (6E,7S,7aS)-7-hydroxy-3,7-dimethyl-6-[(3S)-3-methyl-2-oxononylidene]-1,7a-dihydrocyclopenta[c]pyran-5-carboxylate has a molecular weight of 376.49 g/mol, XLogP of 3.87, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6E,7S,7aS)-7-hydroxy-3,7-dimethyl-6-[(3S)-3-methyl-2-oxononylidene]-1,7a-dihydrocyclopenta[c]pyran-5-carboxylate is sourced from PubChem (CID 163053862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).