10-(1-fluoropentyl)-10-methoxy-5,9-dioxatricyclo[6.4.0.02,6]dodecan-4-one

C16H25FO4 — CID 85074033

IUPAC10-(1-fluoropentyl)-10-methoxy-5,9-dioxatricyclo[6.4.0.02,6]dodecan-4-one
SMILESCCCCC(F)C1(OC)CCC2C(CC3OC(=O)CC32)O1
InChIInChI=1S/C16H25FO4/c1-3-4-5-14(17)16(19-2)7-6-10-11-8-15(18)20-12(11)9-13(10)21-16/h10-14H,3-9H2,1-2H3
InChIKeyBSSWLRSZOUNGLB-UHFFFAOYSA-N
MW300.37 g/mol
LogP2.99
Rot. Bonds5

About 10-(1-fluoropentyl)-10-methoxy-5,9-dioxatricyclo[6.4.0.02,6]dodecan-4-one

10-(1-fluoropentyl)-10-methoxy-5,9-dioxatricyclo[6.4.0.02,6]dodecan-4-one (PubChem CID 85074033) has the molecular formula C16H25FO4 and a molecular weight of 300.37 g/mol. Its IUPAC name is 10-(1-fluoropentyl)-10-methoxy-5,9-dioxatricyclo[6.4.0.02,6]dodecan-4-one.

Molecular Properties

Compound Name10-(1-fluoropentyl)-10-methoxy-5,9-dioxatricyclo[6.4.0.02,6]dodecan-4-one
PubChem CID85074033
Molecular FormulaC16H25FO4
Molecular Weight300.37 g/mol
Exact Mass300.17
IUPAC Name10-(1-fluoropentyl)-10-methoxy-5,9-dioxatricyclo[6.4.0.02,6]dodecan-4-one
SMILESCCCCC(F)C1(OC)CCC2C(CC3OC(=O)CC32)O1
InChIInChI=1S/C16H25FO4/c1-3-4-5-14(17)16(19-2)7-6-10-11-8-15(18)20-12(11)9-13(10)21-16/h10-14H,3-9H2,1-2H3
InChIKeyBSSWLRSZOUNGLB-UHFFFAOYSA-N
XLogP2.99
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.37
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3aR,4R,5R,6aS)-4-(4,4-difluoro-3-oxooctyl)-5-(tetrahydro-2H-pyran-2-yloxy)hexahydro-2H-cyclopenta[b]furan-2-one
CID 15222216
methyl (4aR,5S,6S,7aS)-2,2,5-trimethyl-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]dioxine-6-carboxylate
CID 10889663
(3aR, 4R, 5R, 6aS)-4-[(3R)-3-Cyclohexyl-3-(tetrahydropyran-2-yloxy)propyl]-hexahydro-5-(tetrahydropyran-2-yloxy)-2H-cyclopenta[b]furan-2-one
CID 12070866
(1R,2R,6S,8R)-10-(1-fluoropentyl)-10-methoxy-5,9-dioxatricyclo[6.4.0.02,6]dodecan-4-one
CID 9948274
(3aR,4R,5R,6aS)-4-(4,4-difluoro-3-hydroxyoctyl)-5-(tetrahydro-2H-pyran-2-yloxy)hexahydro-2H-cyclopenta[b]furan-2-one
CID 15222225
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
(3aR,4R,5R,6aS)-4-[4-[tert-butyl(dimethyl)silyl]oxy-5,5-difluorooctyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 18652544
(1S,5R,6R,7R)-6-(4,4-difluoro-5-oxo-octyl)-7-tetrahydropyranyloxy-2-oxabicyclo[3.3.0]octan-3-one
CID 22842859
(1S,5R,6R,7R)-6-(4,4-difluoro-5(RS)-hydroxyoctyl}-7-tetrahydropyranyloxy-2-oxabicyclo-[3.3.0]-octan-3-one
CID 22842860
(3aR,4R,5R,6aS)-4-(4,4-difluoro-3-hydroxy-7-methyloctyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 22884806
(3aR,4R,5R,6aS)-4-(4,4-difluoro-7-methyl-3-oxooctyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 22884807
(3aR,4R,5R,6aS)-4-[(3R,4R)-4-fluoro-3-(oxan-2-yloxy)octyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 53881471

Frequently Asked Questions

What is the IUPAC name of 10-(1-fluoropentyl)-10-methoxy-5,9-dioxatricyclo[6.4.0.02,6]dodecan-4-one?
The IUPAC name of 10-(1-fluoropentyl)-10-methoxy-5,9-dioxatricyclo[6.4.0.02,6]dodecan-4-one (CID 85074033) is 10-(1-fluoropentyl)-10-methoxy-5,9-dioxatricyclo[6.4.0.02,6]dodecan-4-one.
What is the SMILES notation for 10-(1-fluoropentyl)-10-methoxy-5,9-dioxatricyclo[6.4.0.02,6]dodecan-4-one?
The canonical SMILES for 10-(1-fluoropentyl)-10-methoxy-5,9-dioxatricyclo[6.4.0.02,6]dodecan-4-one is CCCCC(F)C1(OC)CCC2C(CC3OC(=O)CC32)O1.
What is the InChIKey of 10-(1-fluoropentyl)-10-methoxy-5,9-dioxatricyclo[6.4.0.02,6]dodecan-4-one?
The InChIKey is BSSWLRSZOUNGLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25FO4/c1-3-4-5-14(17)16(19-2)7-6-10-11-8-15(18)20-12(11)9-13(10)21-16/h10-14H,3-9H2,1-2H3.
What are the key properties of 10-(1-fluoropentyl)-10-methoxy-5,9-dioxatricyclo[6.4.0.02,6]dodecan-4-one?
10-(1-fluoropentyl)-10-methoxy-5,9-dioxatricyclo[6.4.0.02,6]dodecan-4-one has a molecular weight of 300.37 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(1-fluoropentyl)-10-methoxy-5,9-dioxatricyclo[6.4.0.02,6]dodecan-4-one is sourced from PubChem (CID 85074033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).