ethyl 7-[(5R,6S,7aR)-2-ethoxy-2-(1-fluoropentyl)-6-hydroxy-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-5-yl]heptanoate

C24H43FO5 — CID 18638685

IUPACethyl 7-[(5R,6S,7aR)-2-ethoxy-2-(1-fluoropentyl)-6-hydroxy-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-5-yl]heptanoate
SMILESCCCCC(F)C1(OCC)CCC2[C@@H](CCCCCCC(=O)OCC)[C@@H](O)C[C@H]2O1
InChIInChI=1S/C24H43FO5/c1-4-7-13-22(25)24(29-6-3)16-15-19-18(20(26)17-21(19)30-24)12-10-8-9-11-14-23(27)28-5-2/h18-22,26H,4-17H2,1-3H3/t18-,19?,20+,21-,22?,24?/m1/s1
InChIKeyDMGKDWDZVFNSBM-SYHMMHJISA-N
MW430.60 g/mol
LogP5.33
Rot. Bonds14

About ethyl 7-[(5R,6S,7aR)-2-ethoxy-2-(1-fluoropentyl)-6-hydroxy-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-5-yl]heptanoate

ethyl 7-[(5R,6S,7aR)-2-ethoxy-2-(1-fluoropentyl)-6-hydroxy-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-5-yl]heptanoate (PubChem CID 18638685) has the molecular formula C24H43FO5 and a molecular weight of 430.60 g/mol. Its IUPAC name is ethyl 7-[(5R,6S,7aR)-2-ethoxy-2-(1-fluoropentyl)-6-hydroxy-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-5-yl]heptanoate.

Molecular Properties

Compound Nameethyl 7-[(5R,6S,7aR)-2-ethoxy-2-(1-fluoropentyl)-6-hydroxy-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-5-yl]heptanoate
PubChem CID18638685
Molecular FormulaC24H43FO5
Molecular Weight430.60 g/mol
Exact Mass430.31
IUPAC Nameethyl 7-[(5R,6S,7aR)-2-ethoxy-2-(1-fluoropentyl)-6-hydroxy-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-5-yl]heptanoate
SMILESCCCCC(F)C1(OCC)CCC2[C@@H](CCCCCCC(=O)OCC)[C@@H](O)C[C@H]2O1
InChIInChI=1S/C24H43FO5/c1-4-7-13-22(25)24(29-6-3)16-15-19-18(20(26)17-21(19)30-24)12-10-8-9-11-14-23(27)28-5-2/h18-22,26H,4-17H2,1-3H3/t18-,19?,20+,21-,22?,24?/m1/s1
InChIKeyDMGKDWDZVFNSBM-SYHMMHJISA-N
XLogP5.33
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.60
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 7-[(5R,6S,7aR)-2-ethoxy-2-(1-fluoropentyl)-6-hydroxy-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-5-yl]heptanoate with MolForge

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Launch Full Analysis

Related Compounds

Lubiprostone
CID 157920
7-[(2R,4aR,5S,7aR)-2-(1,1-difluoropentyl)-2-hydroxy-6-oxo-octahydrocyclopenta[b]pyran-5-yl]heptanoic acid
CID 656719
Cobiprostone
CID 16757521
7-[(2R,4aR,5R,7aS)-2-(1,1-difluoropentyl)-2-hydroxy-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]heptanoic acid
CID 73265291
Caiophoraenin
CID 3009696
7-[2-(1,1-Difluoropentyl)-2-hydroxy-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]heptanoic acid
CID 22055035
RU-0211;Spi-0211
CID 59773080
7-[(4aR,5R,7aR)-2-(1,1-difluoropentyl)-2-hydroxy-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]heptanoic acid
CID 9930327
7-[(2R,5R)-2-(1,1-difluoropentyl)-2-hydroxy-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]heptanoic acid
CID 9930328
7-[(2R,5R)-2-[(3S)-1,1-difluoro-3-methylpentyl]-2-hydroxy-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]heptanoic acid
CID 9931076
(1R,2R,6S,8R)-10-(1-fluoropentyl)-10-methoxy-5,9-dioxatricyclo[6.4.0.02,6]dodecan-4-one
CID 9948274
methyl 5(RS)-fluoro-7-{(1R,2R,3R,5S)-2-[3(RS)-hydroxy-1-octyl]-3,5-bistetrahydropyranyloxycyclopentyl]-6-oxoheptanoate
CID 15224614

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[(5R,6S,7aR)-2-ethoxy-2-(1-fluoropentyl)-6-hydroxy-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-5-yl]heptanoate?
The IUPAC name of ethyl 7-[(5R,6S,7aR)-2-ethoxy-2-(1-fluoropentyl)-6-hydroxy-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-5-yl]heptanoate (CID 18638685) is ethyl 7-[(5R,6S,7aR)-2-ethoxy-2-(1-fluoropentyl)-6-hydroxy-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-5-yl]heptanoate.
What is the SMILES notation for ethyl 7-[(5R,6S,7aR)-2-ethoxy-2-(1-fluoropentyl)-6-hydroxy-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-5-yl]heptanoate?
The canonical SMILES for ethyl 7-[(5R,6S,7aR)-2-ethoxy-2-(1-fluoropentyl)-6-hydroxy-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-5-yl]heptanoate is CCCCC(F)C1(OCC)CCC2[C@@H](CCCCCCC(=O)OCC)[C@@H](O)C[C@H]2O1.
What is the InChIKey of ethyl 7-[(5R,6S,7aR)-2-ethoxy-2-(1-fluoropentyl)-6-hydroxy-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-5-yl]heptanoate?
The InChIKey is DMGKDWDZVFNSBM-SYHMMHJISA-N. The full InChI is InChI=1S/C24H43FO5/c1-4-7-13-22(25)24(29-6-3)16-15-19-18(20(26)17-21(19)30-24)12-10-8-9-11-14-23(27)28-5-2/h18-22,26H,4-17H2,1-3H3/t18-,19?,20+,21-,22?,24?/m1/s1.
What are the key properties of ethyl 7-[(5R,6S,7aR)-2-ethoxy-2-(1-fluoropentyl)-6-hydroxy-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-5-yl]heptanoate?
ethyl 7-[(5R,6S,7aR)-2-ethoxy-2-(1-fluoropentyl)-6-hydroxy-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-5-yl]heptanoate has a molecular weight of 430.60 g/mol, XLogP of 5.33, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[(5R,6S,7aR)-2-ethoxy-2-(1-fluoropentyl)-6-hydroxy-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-5-yl]heptanoate is sourced from PubChem (CID 18638685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).