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

C17H28O3 — CID 57131613

IUPAC6a-methyl-3a-[(4R)-4-methyloctanoyl]-3,4,5,6-tetrahydrocyclopenta[b]furan-2-one
SMILESCCCC[C@@H](C)CCC(=O)C12CCCC1(C)OC(=O)C2
InChIInChI=1S/C17H28O3/c1-4-5-7-13(2)8-9-14(18)17-11-6-10-16(17,3)20-15(19)12-17/h13H,4-12H2,1-3H3/t13-,16?,17?/m1/s1
InChIKeyXVVHISUXOHFGBF-NVPAJSRCSA-N
MW280.41 g/mol
LogP4.04
Rot. Bonds7

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

6a-methyl-3a-[(4R)-4-methyloctanoyl]-3,4,5,6-tetrahydrocyclopenta[b]furan-2-one (PubChem CID 57131613) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is 6a-methyl-3a-[(4R)-4-methyloctanoyl]-3,4,5,6-tetrahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name6a-methyl-3a-[(4R)-4-methyloctanoyl]-3,4,5,6-tetrahydrocyclopenta[b]furan-2-one
PubChem CID57131613
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Name6a-methyl-3a-[(4R)-4-methyloctanoyl]-3,4,5,6-tetrahydrocyclopenta[b]furan-2-one
SMILESCCCC[C@@H](C)CCC(=O)C12CCCC1(C)OC(=O)C2
InChIInChI=1S/C17H28O3/c1-4-5-7-13(2)8-9-14(18)17-11-6-10-16(17,3)20-15(19)12-17/h13H,4-12H2,1-3H3/t13-,16?,17?/m1/s1
InChIKeyXVVHISUXOHFGBF-NVPAJSRCSA-N
XLogP4.04
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6a-methyl-3a-[(4R)-4-methyloctanoyl]-3,4,5,6-tetrahydrocyclopenta[b]furan-2-one?
The IUPAC name of 6a-methyl-3a-[(4R)-4-methyloctanoyl]-3,4,5,6-tetrahydrocyclopenta[b]furan-2-one (CID 57131613) is 6a-methyl-3a-[(4R)-4-methyloctanoyl]-3,4,5,6-tetrahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for 6a-methyl-3a-[(4R)-4-methyloctanoyl]-3,4,5,6-tetrahydrocyclopenta[b]furan-2-one?
The canonical SMILES for 6a-methyl-3a-[(4R)-4-methyloctanoyl]-3,4,5,6-tetrahydrocyclopenta[b]furan-2-one is CCCC[C@@H](C)CCC(=O)C12CCCC1(C)OC(=O)C2.
What is the InChIKey of 6a-methyl-3a-[(4R)-4-methyloctanoyl]-3,4,5,6-tetrahydrocyclopenta[b]furan-2-one?
The InChIKey is XVVHISUXOHFGBF-NVPAJSRCSA-N. The full InChI is InChI=1S/C17H28O3/c1-4-5-7-13(2)8-9-14(18)17-11-6-10-16(17,3)20-15(19)12-17/h13H,4-12H2,1-3H3/t13-,16?,17?/m1/s1.
What are the key properties of 6a-methyl-3a-[(4R)-4-methyloctanoyl]-3,4,5,6-tetrahydrocyclopenta[b]furan-2-one?
6a-methyl-3a-[(4R)-4-methyloctanoyl]-3,4,5,6-tetrahydrocyclopenta[b]furan-2-one has a molecular weight of 280.41 g/mol, XLogP of 4.04, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6a-methyl-3a-[(4R)-4-methyloctanoyl]-3,4,5,6-tetrahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 57131613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).