methyl (Z)-7-[(2S,4aR,5R,7aR)-6-oxo-2-pentyl-3,4,4a,5,7,7a-hexahydro-2H-cyclopenta[b]pyran-5-yl]hept-5-enoate

C21H34O4 — CID 162880847

IUPACmethyl (Z)-7-[(2S,4aR,5R,7aR)-6-oxo-2-pentyl-3,4,4a,5,7,7a-hexahydro-2H-cyclopenta[b]pyran-5-yl]hept-5-enoate
SMILESCCCCC[C@H]1CC[C@H]2[C@@H](CC(=O)[C@@H]2C/C=C\CCCC(=O)OC)O1
InChIInChI=1S/C21H34O4/c1-3-4-7-10-16-13-14-18-17(19(22)15-20(18)25-16)11-8-5-6-9-12-21(23)24-2/h5,8,16-18,20H,3-4,6-7,9-15H2,1-2H3/b8-5-/t16-,17+,18+,20+/m0/s1
InChIKeyFCMFHXNVRJAYJM-IRRXTAOVSA-N
MW350.50 g/mol
LogP4.61
Rot. Bonds10

About methyl (Z)-7-[(2S,4aR,5R,7aR)-6-oxo-2-pentyl-3,4,4a,5,7,7a-hexahydro-2H-cyclopenta[b]pyran-5-yl]hept-5-enoate

methyl (Z)-7-[(2S,4aR,5R,7aR)-6-oxo-2-pentyl-3,4,4a,5,7,7a-hexahydro-2H-cyclopenta[b]pyran-5-yl]hept-5-enoate (PubChem CID 162880847) has the molecular formula C21H34O4 and a molecular weight of 350.50 g/mol. Its IUPAC name is methyl (Z)-7-[(2S,4aR,5R,7aR)-6-oxo-2-pentyl-3,4,4a,5,7,7a-hexahydro-2H-cyclopenta[b]pyran-5-yl]hept-5-enoate.

Molecular Properties

Compound Namemethyl (Z)-7-[(2S,4aR,5R,7aR)-6-oxo-2-pentyl-3,4,4a,5,7,7a-hexahydro-2H-cyclopenta[b]pyran-5-yl]hept-5-enoate
PubChem CID162880847
Molecular FormulaC21H34O4
Molecular Weight350.50 g/mol
Exact Mass350.25
IUPAC Namemethyl (Z)-7-[(2S,4aR,5R,7aR)-6-oxo-2-pentyl-3,4,4a,5,7,7a-hexahydro-2H-cyclopenta[b]pyran-5-yl]hept-5-enoate
SMILESCCCCC[C@H]1CC[C@H]2[C@@H](CC(=O)[C@@H]2C/C=C\CCCC(=O)OC)O1
InChIInChI=1S/C21H34O4/c1-3-4-7-10-16-13-14-18-17(19(22)15-20(18)25-16)11-8-5-6-9-12-21(23)24-2/h5,8,16-18,20H,3-4,6-7,9-15H2,1-2H3/b8-5-/t16-,17+,18+,20+/m0/s1
InChIKeyFCMFHXNVRJAYJM-IRRXTAOVSA-N
XLogP4.61
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.50
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (Z)-7-[(2S,4aR,5R,7aR)-6-oxo-2-pentyl-3,4,4a,5,7,7a-hexahydro-2H-cyclopenta[b]pyran-5-yl]hept-5-enoate with MolForge

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Related Compounds

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methyl 8-[(1R,2R,3R)-3-hydroxy-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]octanoate
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(4R,4aR,7aR)-4-methoxy-4a-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-4,5,7,7a-tetrahydro-3H-cyclopenta[b]pyran-2,6-dione
CID 14259039
(4R,4aR,7aR)-4-ethoxy-4a-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-4,5,7,7a-tetrahydro-3H-cyclopenta[b]pyran-2,6-dione
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[(1R,2E,4S,10Z,13R,16R)-6,14-dioxo-4-pentyl-5-oxabicyclo[11.3.0]hexadeca-2,10-dien-16-yl] acetate
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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-7-[(2S,4aR,5R,7aR)-6-oxo-2-pentyl-3,4,4a,5,7,7a-hexahydro-2H-cyclopenta[b]pyran-5-yl]hept-5-enoate?
The IUPAC name of methyl (Z)-7-[(2S,4aR,5R,7aR)-6-oxo-2-pentyl-3,4,4a,5,7,7a-hexahydro-2H-cyclopenta[b]pyran-5-yl]hept-5-enoate (CID 162880847) is methyl (Z)-7-[(2S,4aR,5R,7aR)-6-oxo-2-pentyl-3,4,4a,5,7,7a-hexahydro-2H-cyclopenta[b]pyran-5-yl]hept-5-enoate.
What is the SMILES notation for methyl (Z)-7-[(2S,4aR,5R,7aR)-6-oxo-2-pentyl-3,4,4a,5,7,7a-hexahydro-2H-cyclopenta[b]pyran-5-yl]hept-5-enoate?
The canonical SMILES for methyl (Z)-7-[(2S,4aR,5R,7aR)-6-oxo-2-pentyl-3,4,4a,5,7,7a-hexahydro-2H-cyclopenta[b]pyran-5-yl]hept-5-enoate is CCCCC[C@H]1CC[C@H]2[C@@H](CC(=O)[C@@H]2C/C=C\CCCC(=O)OC)O1.
What is the InChIKey of methyl (Z)-7-[(2S,4aR,5R,7aR)-6-oxo-2-pentyl-3,4,4a,5,7,7a-hexahydro-2H-cyclopenta[b]pyran-5-yl]hept-5-enoate?
The InChIKey is FCMFHXNVRJAYJM-IRRXTAOVSA-N. The full InChI is InChI=1S/C21H34O4/c1-3-4-7-10-16-13-14-18-17(19(22)15-20(18)25-16)11-8-5-6-9-12-21(23)24-2/h5,8,16-18,20H,3-4,6-7,9-15H2,1-2H3/b8-5-/t16-,17+,18+,20+/m0/s1.
What are the key properties of methyl (Z)-7-[(2S,4aR,5R,7aR)-6-oxo-2-pentyl-3,4,4a,5,7,7a-hexahydro-2H-cyclopenta[b]pyran-5-yl]hept-5-enoate?
methyl (Z)-7-[(2S,4aR,5R,7aR)-6-oxo-2-pentyl-3,4,4a,5,7,7a-hexahydro-2H-cyclopenta[b]pyran-5-yl]hept-5-enoate has a molecular weight of 350.50 g/mol, XLogP of 4.61, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-7-[(2S,4aR,5R,7aR)-6-oxo-2-pentyl-3,4,4a,5,7,7a-hexahydro-2H-cyclopenta[b]pyran-5-yl]hept-5-enoate is sourced from PubChem (CID 162880847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).