(1S,5R,8R,10S,13R,14R)-14-[2-(furan-3-yl)-2-oxoethyl]-5,10-dimethyl-7,9-dioxatetracyclo[8.3.1.01,8.05,13]tetradecan-6-one

C20H24O5 — CID 163048442

IUPAC(1S,5R,8R,10S,13R,14R)-14-[2-(furan-3-yl)-2-oxoethyl]-5,10-dimethyl-7,9-dioxatetracyclo[8.3.1.01,8.05,13]tetradecan-6-one
SMILESC[C@]12CCC[C@]34[C@@H](OC1=O)O[C@@](C)(CC[C@H]32)[C@@H]4CC(=O)c1ccoc1
InChIInChI=1S/C20H24O5/c1-18-6-3-7-20-14(18)4-8-19(2,25-17(20)24-16(18)22)15(20)10-13(21)12-5-9-23-11-12/h5,9,11,14-15,17H,3-4,6-8,10H2,1-2H3/t14-,15-,17-,18+,19-,20-/m0/s1
InChIKeyCOSWXWSVBYDRKX-BEUOHLRXSA-N
MW344.41 g/mol
LogP3.73
Rot. Bonds3

About (1S,5R,8R,10S,13R,14R)-14-[2-(furan-3-yl)-2-oxoethyl]-5,10-dimethyl-7,9-dioxatetracyclo[8.3.1.01,8.05,13]tetradecan-6-one

(1S,5R,8R,10S,13R,14R)-14-[2-(furan-3-yl)-2-oxoethyl]-5,10-dimethyl-7,9-dioxatetracyclo[8.3.1.01,8.05,13]tetradecan-6-one (PubChem CID 163048442) has the molecular formula C20H24O5 and a molecular weight of 344.41 g/mol. Its IUPAC name is (1S,5R,8R,10S,13R,14R)-14-[2-(furan-3-yl)-2-oxoethyl]-5,10-dimethyl-7,9-dioxatetracyclo[8.3.1.01,8.05,13]tetradecan-6-one.

Molecular Properties

Compound Name(1S,5R,8R,10S,13R,14R)-14-[2-(furan-3-yl)-2-oxoethyl]-5,10-dimethyl-7,9-dioxatetracyclo[8.3.1.01,8.05,13]tetradecan-6-one
PubChem CID163048442
Molecular FormulaC20H24O5
Molecular Weight344.41 g/mol
Exact Mass344.16
IUPAC Name(1S,5R,8R,10S,13R,14R)-14-[2-(furan-3-yl)-2-oxoethyl]-5,10-dimethyl-7,9-dioxatetracyclo[8.3.1.01,8.05,13]tetradecan-6-one
SMILESC[C@]12CCC[C@]34[C@@H](OC1=O)O[C@@](C)(CC[C@H]32)[C@@H]4CC(=O)c1ccoc1
InChIInChI=1S/C20H24O5/c1-18-6-3-7-20-14(18)4-8-19(2,25-17(20)24-16(18)22)15(20)10-13(21)12-5-9-23-11-12/h5,9,11,14-15,17H,3-4,6-8,10H2,1-2H3/t14-,15-,17-,18+,19-,20-/m0/s1
InChIKeyCOSWXWSVBYDRKX-BEUOHLRXSA-N
XLogP3.73
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1S,5R,8R,10S,13R,14R)-14-[2-(furan-3-yl)-2-oxoethyl]-5,10-dimethyl-7,9-dioxatetracyclo[8.3.1.01,8.05,13]tetradecan-6-one with MolForge

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Related Compounds

2-cycloheptyl-1-(furan-3-yl)ethanone
CID 114971700
(1S,4S,8R,9R,10S,12R)-9-[2-(furan-3-yl)ethyl]-9-hydroxy-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-3-one
CID 162845938
methyl (1R,2R,3S,3aR,4S,7aR)-1-[2-(furan-3-yl)-2-oxoethyl]-3-hydroxy-2-(hydroxymethyl)-2,4,7a-trimethyl-1,3,3a,5,6,7-hexahydroindene-4-carboxylate
CID 132584534
(1R,5R,10R,13R,14R)-5,10-dimethyl-14-(3-methylidene-2-oxopent-4-enyl)-7,9-dioxatetracyclo[8.3.1.01,8.05,13]tetradec-11-en-6-one
CID 101366217
2-[(1S,4R,4aR,6S,8aR)-4,6-dihydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(furan-3-yl)ethanone
CID 102062191
2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-yl)-1-(furan-3-yl)ethanone
CID 102893836
methyl 4a-formyl-5-[2-(furan-3-yl)-2-oxoethyl]-1-methyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 163020706
furan-3-yl-(1-methylcyclohexyl)methanone
CID 106829578
(1R,5R,6S)-5-[2-(furan-3-yl)-2-oxoethyl]-1,5,6-trimethyl-2,3,4,6,7,8-hexahydronaphthalene-1-carboxylic acid
CID 162978824
3-cyclohexyl-1-(furan-3-yl)propan-1-one
CID 114971693
(2-amino-1-methylcyclopentyl)-(furan-3-yl)methanone
CID 116607397
1-(furan-3-yl)-2-(1-hydroxy-2,2,5,5-tetramethylpyrrol-3-yl)ethanone
CID 71048052

Frequently Asked Questions

What is the IUPAC name of (1S,5R,8R,10S,13R,14R)-14-[2-(furan-3-yl)-2-oxoethyl]-5,10-dimethyl-7,9-dioxatetracyclo[8.3.1.01,8.05,13]tetradecan-6-one?
The IUPAC name of (1S,5R,8R,10S,13R,14R)-14-[2-(furan-3-yl)-2-oxoethyl]-5,10-dimethyl-7,9-dioxatetracyclo[8.3.1.01,8.05,13]tetradecan-6-one (CID 163048442) is (1S,5R,8R,10S,13R,14R)-14-[2-(furan-3-yl)-2-oxoethyl]-5,10-dimethyl-7,9-dioxatetracyclo[8.3.1.01,8.05,13]tetradecan-6-one.
What is the SMILES notation for (1S,5R,8R,10S,13R,14R)-14-[2-(furan-3-yl)-2-oxoethyl]-5,10-dimethyl-7,9-dioxatetracyclo[8.3.1.01,8.05,13]tetradecan-6-one?
The canonical SMILES for (1S,5R,8R,10S,13R,14R)-14-[2-(furan-3-yl)-2-oxoethyl]-5,10-dimethyl-7,9-dioxatetracyclo[8.3.1.01,8.05,13]tetradecan-6-one is C[C@]12CCC[C@]34[C@@H](OC1=O)O[C@@](C)(CC[C@H]32)[C@@H]4CC(=O)c1ccoc1.
What is the InChIKey of (1S,5R,8R,10S,13R,14R)-14-[2-(furan-3-yl)-2-oxoethyl]-5,10-dimethyl-7,9-dioxatetracyclo[8.3.1.01,8.05,13]tetradecan-6-one?
The InChIKey is COSWXWSVBYDRKX-BEUOHLRXSA-N. The full InChI is InChI=1S/C20H24O5/c1-18-6-3-7-20-14(18)4-8-19(2,25-17(20)24-16(18)22)15(20)10-13(21)12-5-9-23-11-12/h5,9,11,14-15,17H,3-4,6-8,10H2,1-2H3/t14-,15-,17-,18+,19-,20-/m0/s1.
What are the key properties of (1S,5R,8R,10S,13R,14R)-14-[2-(furan-3-yl)-2-oxoethyl]-5,10-dimethyl-7,9-dioxatetracyclo[8.3.1.01,8.05,13]tetradecan-6-one?
(1S,5R,8R,10S,13R,14R)-14-[2-(furan-3-yl)-2-oxoethyl]-5,10-dimethyl-7,9-dioxatetracyclo[8.3.1.01,8.05,13]tetradecan-6-one has a molecular weight of 344.41 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,8R,10S,13R,14R)-14-[2-(furan-3-yl)-2-oxoethyl]-5,10-dimethyl-7,9-dioxatetracyclo[8.3.1.01,8.05,13]tetradecan-6-one is sourced from PubChem (CID 163048442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).