3a-[(4S)-4-fluoro-4-methyloctanoyl]-6a-methyl-3,4,5,6-tetrahydrocyclopenta[b]furan-2-one

C17H27FO3 — CID 57183912

IUPAC3a-[(4S)-4-fluoro-4-methyloctanoyl]-6a-methyl-3,4,5,6-tetrahydrocyclopenta[b]furan-2-one
SMILESCCCC[C@](C)(F)CCC(=O)C12CCCC1(C)OC(=O)C2
InChIInChI=1S/C17H27FO3/c1-4-5-8-15(2,18)11-7-13(19)17-10-6-9-16(17,3)21-14(20)12-17/h4-12H2,1-3H3/t15-,16?,17?/m0/s1
InChIKeyPTFPRVGMAUOXQT-GTPINHCMSA-N
MW298.40 g/mol
LogP4.13
Rot. Bonds7

About 3a-[(4S)-4-fluoro-4-methyloctanoyl]-6a-methyl-3,4,5,6-tetrahydrocyclopenta[b]furan-2-one

3a-[(4S)-4-fluoro-4-methyloctanoyl]-6a-methyl-3,4,5,6-tetrahydrocyclopenta[b]furan-2-one (PubChem CID 57183912) has the molecular formula C17H27FO3 and a molecular weight of 298.40 g/mol. Its IUPAC name is 3a-[(4S)-4-fluoro-4-methyloctanoyl]-6a-methyl-3,4,5,6-tetrahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name3a-[(4S)-4-fluoro-4-methyloctanoyl]-6a-methyl-3,4,5,6-tetrahydrocyclopenta[b]furan-2-one
PubChem CID57183912
Molecular FormulaC17H27FO3
Molecular Weight298.40 g/mol
Exact Mass298.19
IUPAC Name3a-[(4S)-4-fluoro-4-methyloctanoyl]-6a-methyl-3,4,5,6-tetrahydrocyclopenta[b]furan-2-one
SMILESCCCC[C@](C)(F)CCC(=O)C12CCCC1(C)OC(=O)C2
InChIInChI=1S/C17H27FO3/c1-4-5-8-15(2,18)11-7-13(19)17-10-6-9-16(17,3)21-14(20)12-17/h4-12H2,1-3H3/t15-,16?,17?/m0/s1
InChIKeyPTFPRVGMAUOXQT-GTPINHCMSA-N
XLogP4.13
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.40
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3a-[(4S)-4-fluoro-4-methyloctanoyl]-6a-methyl-3,4,5,6-tetrahydrocyclopenta[b]furan-2-one?
The IUPAC name of 3a-[(4S)-4-fluoro-4-methyloctanoyl]-6a-methyl-3,4,5,6-tetrahydrocyclopenta[b]furan-2-one (CID 57183912) is 3a-[(4S)-4-fluoro-4-methyloctanoyl]-6a-methyl-3,4,5,6-tetrahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for 3a-[(4S)-4-fluoro-4-methyloctanoyl]-6a-methyl-3,4,5,6-tetrahydrocyclopenta[b]furan-2-one?
The canonical SMILES for 3a-[(4S)-4-fluoro-4-methyloctanoyl]-6a-methyl-3,4,5,6-tetrahydrocyclopenta[b]furan-2-one is CCCC[C@](C)(F)CCC(=O)C12CCCC1(C)OC(=O)C2.
What is the InChIKey of 3a-[(4S)-4-fluoro-4-methyloctanoyl]-6a-methyl-3,4,5,6-tetrahydrocyclopenta[b]furan-2-one?
The InChIKey is PTFPRVGMAUOXQT-GTPINHCMSA-N. The full InChI is InChI=1S/C17H27FO3/c1-4-5-8-15(2,18)11-7-13(19)17-10-6-9-16(17,3)21-14(20)12-17/h4-12H2,1-3H3/t15-,16?,17?/m0/s1.
What are the key properties of 3a-[(4S)-4-fluoro-4-methyloctanoyl]-6a-methyl-3,4,5,6-tetrahydrocyclopenta[b]furan-2-one?
3a-[(4S)-4-fluoro-4-methyloctanoyl]-6a-methyl-3,4,5,6-tetrahydrocyclopenta[b]furan-2-one has a molecular weight of 298.40 g/mol, XLogP of 4.13, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3a-[(4S)-4-fluoro-4-methyloctanoyl]-6a-methyl-3,4,5,6-tetrahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 57183912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).