methyl 7-[(5R,7aR)-2-(1-fluoropentyl)-2-methoxy-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]hept-5-enoate

C22H35FO5 — CID 54131609

IUPACmethyl 7-[(5R,7aR)-2-(1-fluoropentyl)-2-methoxy-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]hept-5-enoate
SMILESCCCCC(F)C1(OC)CCC2[C@@H](CC(=O)[C@@H]2CC=CCCCC(=O)OC)O1
InChIInChI=1S/C22H35FO5/c1-4-5-11-20(23)22(27-3)14-13-17-16(18(24)15-19(17)28-22)10-8-6-7-9-12-21(25)26-2/h6,8,16-17,19-20H,4-5,7,9-15H2,1-3H3/t16-,17?,19-,20?,22?/m1/s1
InChIKeyNUTMUDLVVIAPBP-ALJKCUOKSA-N
MW398.52 g/mol
LogP4.53
Rot. Bonds11

About methyl 7-[(5R,7aR)-2-(1-fluoropentyl)-2-methoxy-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]hept-5-enoate

methyl 7-[(5R,7aR)-2-(1-fluoropentyl)-2-methoxy-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]hept-5-enoate (PubChem CID 54131609) has the molecular formula C22H35FO5 and a molecular weight of 398.52 g/mol. Its IUPAC name is methyl 7-[(5R,7aR)-2-(1-fluoropentyl)-2-methoxy-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]hept-5-enoate.

Molecular Properties

Compound Namemethyl 7-[(5R,7aR)-2-(1-fluoropentyl)-2-methoxy-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]hept-5-enoate
PubChem CID54131609
Molecular FormulaC22H35FO5
Molecular Weight398.52 g/mol
Exact Mass398.25
IUPAC Namemethyl 7-[(5R,7aR)-2-(1-fluoropentyl)-2-methoxy-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]hept-5-enoate
SMILESCCCCC(F)C1(OC)CCC2[C@@H](CC(=O)[C@@H]2CC=CCCCC(=O)OC)O1
InChIInChI=1S/C22H35FO5/c1-4-5-11-20(23)22(27-3)14-13-17-16(18(24)15-19(17)28-22)10-8-6-7-9-12-21(25)26-2/h6,8,16-17,19-20H,4-5,7,9-15H2,1-3H3/t16-,17?,19-,20?,22?/m1/s1
InChIKeyNUTMUDLVVIAPBP-ALJKCUOKSA-N
XLogP4.53
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.52
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 7-[(5R,7aR)-2-(1-fluoropentyl)-2-methoxy-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]hept-5-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(5R,7aR)-2-(1-fluoropentyl)-2-methoxy-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]hept-5-enoate?
The IUPAC name of methyl 7-[(5R,7aR)-2-(1-fluoropentyl)-2-methoxy-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]hept-5-enoate (CID 54131609) is methyl 7-[(5R,7aR)-2-(1-fluoropentyl)-2-methoxy-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]hept-5-enoate.
What is the SMILES notation for methyl 7-[(5R,7aR)-2-(1-fluoropentyl)-2-methoxy-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]hept-5-enoate?
The canonical SMILES for methyl 7-[(5R,7aR)-2-(1-fluoropentyl)-2-methoxy-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]hept-5-enoate is CCCCC(F)C1(OC)CCC2[C@@H](CC(=O)[C@@H]2CC=CCCCC(=O)OC)O1.
What is the InChIKey of methyl 7-[(5R,7aR)-2-(1-fluoropentyl)-2-methoxy-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]hept-5-enoate?
The InChIKey is NUTMUDLVVIAPBP-ALJKCUOKSA-N. The full InChI is InChI=1S/C22H35FO5/c1-4-5-11-20(23)22(27-3)14-13-17-16(18(24)15-19(17)28-22)10-8-6-7-9-12-21(25)26-2/h6,8,16-17,19-20H,4-5,7,9-15H2,1-3H3/t16-,17?,19-,20?,22?/m1/s1.
What are the key properties of methyl 7-[(5R,7aR)-2-(1-fluoropentyl)-2-methoxy-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]hept-5-enoate?
methyl 7-[(5R,7aR)-2-(1-fluoropentyl)-2-methoxy-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]hept-5-enoate has a molecular weight of 398.52 g/mol, XLogP of 4.53, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(5R,7aR)-2-(1-fluoropentyl)-2-methoxy-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]hept-5-enoate is sourced from PubChem (CID 54131609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).