methyl 7-[(1S,2S,3R)-2-[(E,6S)-4,4-difluoro-6-methyl-3-oxooct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate

C27H44F2O5 — CID 70840792

IUPACmethyl 7-[(1S,2S,3R)-2-[(E,6S)-4,4-difluoro-6-methyl-3-oxooct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate
SMILESCC[C@H](C)CC(F)(F)C(=O)/C=C/[C@@H]1[C@@H](CCCCCCC(=O)OC)CC[C@H]1OC1CCCCO1
InChIInChI=1S/C27H44F2O5/c1-4-20(2)19-27(28,29)24(30)17-15-22-21(11-7-5-6-8-12-25(31)32-3)14-16-23(22)34-26-13-9-10-18-33-26/h15,17,20-23,26H,4-14,16,18-19H2,1-3H3/b17-15+/t20-,21-,22+,23+,26?/m0/s1
InChIKeyDPIPJOVWJKMINE-DWSXCBCXSA-N
MW486.64 g/mol
LogP6.63
Rot. Bonds15

About methyl 7-[(1S,2S,3R)-2-[(E,6S)-4,4-difluoro-6-methyl-3-oxooct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate

methyl 7-[(1S,2S,3R)-2-[(E,6S)-4,4-difluoro-6-methyl-3-oxooct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate (PubChem CID 70840792) has the molecular formula C27H44F2O5 and a molecular weight of 486.64 g/mol. Its IUPAC name is methyl 7-[(1S,2S,3R)-2-[(E,6S)-4,4-difluoro-6-methyl-3-oxooct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(1S,2S,3R)-2-[(E,6S)-4,4-difluoro-6-methyl-3-oxooct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate
PubChem CID70840792
Molecular FormulaC27H44F2O5
Molecular Weight486.64 g/mol
Exact Mass486.32
IUPAC Namemethyl 7-[(1S,2S,3R)-2-[(E,6S)-4,4-difluoro-6-methyl-3-oxooct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate
SMILESCC[C@H](C)CC(F)(F)C(=O)/C=C/[C@@H]1[C@@H](CCCCCCC(=O)OC)CC[C@H]1OC1CCCCO1
InChIInChI=1S/C27H44F2O5/c1-4-20(2)19-27(28,29)24(30)17-15-22-21(11-7-5-6-8-12-25(31)32-3)14-16-23(22)34-26-13-9-10-18-33-26/h15,17,20-23,26H,4-14,16,18-19H2,1-3H3/b17-15+/t20-,21-,22+,23+,26?/m0/s1
InChIKeyDPIPJOVWJKMINE-DWSXCBCXSA-N
XLogP6.63
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.64
LogP ≤ 56.63
H-Bond Donors ≤ 50
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'}

Analyze methyl 7-[(1S,2S,3R)-2-[(E,6S)-4,4-difluoro-6-methyl-3-oxooct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate 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-[(1S,2S,3R)-2-[(E,6S)-4,4-difluoro-6-methyl-3-oxooct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate?
The IUPAC name of methyl 7-[(1S,2S,3R)-2-[(E,6S)-4,4-difluoro-6-methyl-3-oxooct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate (CID 70840792) is methyl 7-[(1S,2S,3R)-2-[(E,6S)-4,4-difluoro-6-methyl-3-oxooct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate.
What is the SMILES notation for methyl 7-[(1S,2S,3R)-2-[(E,6S)-4,4-difluoro-6-methyl-3-oxooct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate?
The canonical SMILES for methyl 7-[(1S,2S,3R)-2-[(E,6S)-4,4-difluoro-6-methyl-3-oxooct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate is CC[C@H](C)CC(F)(F)C(=O)/C=C/[C@@H]1[C@@H](CCCCCCC(=O)OC)CC[C@H]1OC1CCCCO1.
What is the InChIKey of methyl 7-[(1S,2S,3R)-2-[(E,6S)-4,4-difluoro-6-methyl-3-oxooct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate?
The InChIKey is DPIPJOVWJKMINE-DWSXCBCXSA-N. The full InChI is InChI=1S/C27H44F2O5/c1-4-20(2)19-27(28,29)24(30)17-15-22-21(11-7-5-6-8-12-25(31)32-3)14-16-23(22)34-26-13-9-10-18-33-26/h15,17,20-23,26H,4-14,16,18-19H2,1-3H3/b17-15+/t20-,21-,22+,23+,26?/m0/s1.
What are the key properties of methyl 7-[(1S,2S,3R)-2-[(E,6S)-4,4-difluoro-6-methyl-3-oxooct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate?
methyl 7-[(1S,2S,3R)-2-[(E,6S)-4,4-difluoro-6-methyl-3-oxooct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate has a molecular weight of 486.64 g/mol, XLogP of 6.63, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1S,2S,3R)-2-[(E,6S)-4,4-difluoro-6-methyl-3-oxooct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate is sourced from PubChem (CID 70840792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).