5-[[(1S,3S,4R,5S,8R,9S)-4,8,12-trimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-yl]oxymethyl]furan-2-carboxylic acid

C21H30O6 — CID 176696945

IUPAC5-[[(1S,3S,4R,5S,8R,9S)-4,8,12-trimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-yl]oxymethyl]furan-2-carboxylic acid
SMILESCC1CCC2C3[C@@H](O1)O[C@H](OCc1ccc(C(=O)O)o1)[C@H](C)[C@@H]3CC[C@H]2C
InChIInChI=1S/C21H30O6/c1-11-4-7-16-13(3)20(24-10-14-6-9-17(26-14)19(22)23)27-21-18(16)15(11)8-5-12(2)25-21/h6,9,11-13,15-16,18,20-21H,4-5,7-8,10H2,1-3H3,(H,22,23)/t11-,12?,13-,15?,16+,18?,20+,21+/m1/s1
InChIKeyFTGNFOHBCOXMTA-ZQGLBQMVSA-N
MW378.47 g/mol
LogP4.29
Rot. Bonds4

About 5-[[(1S,3S,4R,5S,8R,9S)-4,8,12-trimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-yl]oxymethyl]furan-2-carboxylic acid

5-[[(1S,3S,4R,5S,8R,9S)-4,8,12-trimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-yl]oxymethyl]furan-2-carboxylic acid (PubChem CID 176696945) has the molecular formula C21H30O6 and a molecular weight of 378.47 g/mol. Its IUPAC name is 5-[[(1S,3S,4R,5S,8R,9S)-4,8,12-trimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-yl]oxymethyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(1S,3S,4R,5S,8R,9S)-4,8,12-trimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-yl]oxymethyl]furan-2-carboxylic acid
PubChem CID176696945
Molecular FormulaC21H30O6
Molecular Weight378.47 g/mol
Exact Mass378.20
IUPAC Name5-[[(1S,3S,4R,5S,8R,9S)-4,8,12-trimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-yl]oxymethyl]furan-2-carboxylic acid
SMILESCC1CCC2C3[C@@H](O1)O[C@H](OCc1ccc(C(=O)O)o1)[C@H](C)[C@@H]3CC[C@H]2C
InChIInChI=1S/C21H30O6/c1-11-4-7-16-13(3)20(24-10-14-6-9-17(26-14)19(22)23)27-21-18(16)15(11)8-5-12(2)25-21/h6,9,11-13,15-16,18,20-21H,4-5,7-8,10H2,1-3H3,(H,22,23)/t11-,12?,13-,15?,16+,18?,20+,21+/m1/s1
InChIKeyFTGNFOHBCOXMTA-ZQGLBQMVSA-N
XLogP4.29
TPSA78.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[[(1S,3S,4R,5S,8R,9S)-4,8,12-trimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-yl]oxymethyl]furan-2-carboxylic acid with MolForge

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Related Compounds

5-[[(4R,12S)-4,12-dimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-yl]oxymethyl]furan-2-carbohydrazide
CID 143550084
3-fluoro-4-[3-[[(1S,3R,4R,5S,8R,9S)-4,8,12-trimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-yl]oxy]propyl]benzoic acid
CID 176697326
5-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]furan-2-carboxylic acid
CID 176697368
5-[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]furan-2-carboxylic acid
CID 18652371
5-(ethoxymethyl)furan-2-carboxylic acid
CID 4682007
5-(cyclopropylmethyl)furan-2-carboxylic acid
CID 83815892
5-[(3-methylcyclohexyl)oxymethyl]furan-2-carbohydrazide
CID 55213213
5-[[[(2R,4R)-2-methyloxane-4-carbonyl]amino]methyl]furan-2-carboxylic acid
CID 129467906
5-(3-methylbutoxymethyl)furan-2-carboxylic acid
CID 4739201
5-[[1-(2-aminoacetyl)piperidin-3-yl]oxymethyl]furan-2-carboxylic acid
CID 84755464
5-[[4-(cyclohexylcarbamoyl)phenoxy]methyl]furan-2-carboxylic acid
CID 22683768
5-(fluoromethyl)furan-2-carboxylic acid
CID 18507676

Frequently Asked Questions

What is the IUPAC name of 5-[[(1S,3S,4R,5S,8R,9S)-4,8,12-trimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-yl]oxymethyl]furan-2-carboxylic acid?
The IUPAC name of 5-[[(1S,3S,4R,5S,8R,9S)-4,8,12-trimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-yl]oxymethyl]furan-2-carboxylic acid (CID 176696945) is 5-[[(1S,3S,4R,5S,8R,9S)-4,8,12-trimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-yl]oxymethyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[[(1S,3S,4R,5S,8R,9S)-4,8,12-trimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-yl]oxymethyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[[(1S,3S,4R,5S,8R,9S)-4,8,12-trimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-yl]oxymethyl]furan-2-carboxylic acid is CC1CCC2C3[C@@H](O1)O[C@H](OCc1ccc(C(=O)O)o1)[C@H](C)[C@@H]3CC[C@H]2C.
What is the InChIKey of 5-[[(1S,3S,4R,5S,8R,9S)-4,8,12-trimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-yl]oxymethyl]furan-2-carboxylic acid?
The InChIKey is FTGNFOHBCOXMTA-ZQGLBQMVSA-N. The full InChI is InChI=1S/C21H30O6/c1-11-4-7-16-13(3)20(24-10-14-6-9-17(26-14)19(22)23)27-21-18(16)15(11)8-5-12(2)25-21/h6,9,11-13,15-16,18,20-21H,4-5,7-8,10H2,1-3H3,(H,22,23)/t11-,12?,13-,15?,16+,18?,20+,21+/m1/s1.
What are the key properties of 5-[[(1S,3S,4R,5S,8R,9S)-4,8,12-trimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-yl]oxymethyl]furan-2-carboxylic acid?
5-[[(1S,3S,4R,5S,8R,9S)-4,8,12-trimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-yl]oxymethyl]furan-2-carboxylic acid has a molecular weight of 378.47 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1S,3S,4R,5S,8R,9S)-4,8,12-trimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-yl]oxymethyl]furan-2-carboxylic acid is sourced from PubChem (CID 176696945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).