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

C19H30O8 — CID 147106606

IUPAC4-[[(1R,3R,4R,5S,8R,9S,12S,14R)-12,14-dihydroxy-4,8,12-trimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-yl]oxy]-4-oxobutanoic acid
SMILESC[C@H]1[C@@H](OC(=O)CCC(=O)O)O[C@@H]2O[C@](C)(O)CC[C@H]3[C@H](C)CC[C@@H]1[C@@]23O
InChIInChI=1S/C19H30O8/c1-10-4-5-13-11(2)16(25-15(22)7-6-14(20)21)26-17-19(13,24)12(10)8-9-18(3,23)27-17/h10-13,16-17,23-24H,4-9H2,1-3H3,(H,20,21)/t10-,11-,12+,13+,16+,17-,18+,19-/m1/s1
InChIKeyBLRLKESEBFIMAI-HXMLZIBGSA-N
MW386.44 g/mol
LogP1.63
Rot. Bonds4

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

4-[[(1R,3R,4R,5S,8R,9S,12S,14R)-12,14-dihydroxy-4,8,12-trimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-yl]oxy]-4-oxobutanoic acid (PubChem CID 147106606) has the molecular formula C19H30O8 and a molecular weight of 386.44 g/mol. Its IUPAC name is 4-[[(1R,3R,4R,5S,8R,9S,12S,14R)-12,14-dihydroxy-4,8,12-trimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-yl]oxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(1R,3R,4R,5S,8R,9S,12S,14R)-12,14-dihydroxy-4,8,12-trimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-yl]oxy]-4-oxobutanoic acid
PubChem CID147106606
Molecular FormulaC19H30O8
Molecular Weight386.44 g/mol
Exact Mass386.19
IUPAC Name4-[[(1R,3R,4R,5S,8R,9S,12S,14R)-12,14-dihydroxy-4,8,12-trimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-yl]oxy]-4-oxobutanoic acid
SMILESC[C@H]1[C@@H](OC(=O)CCC(=O)O)O[C@@H]2O[C@](C)(O)CC[C@H]3[C@H](C)CC[C@@H]1[C@@]23O
InChIInChI=1S/C19H30O8/c1-10-4-5-13-11(2)16(25-15(22)7-6-14(20)21)26-17-19(13,24)12(10)8-9-18(3,23)27-17/h10-13,16-17,23-24H,4-9H2,1-3H3,(H,20,21)/t10-,11-,12+,13+,16+,17-,18+,19-/m1/s1
InChIKeyBLRLKESEBFIMAI-HXMLZIBGSA-N
XLogP1.63
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,3R,4R,5S,8R,9S,12S,14R)-12,14-dihydroxy-4,8,12-trimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-yl]oxy]-4-oxobutanoic acid?
The IUPAC name of 4-[[(1R,3R,4R,5S,8R,9S,12S,14R)-12,14-dihydroxy-4,8,12-trimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-yl]oxy]-4-oxobutanoic acid (CID 147106606) is 4-[[(1R,3R,4R,5S,8R,9S,12S,14R)-12,14-dihydroxy-4,8,12-trimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-yl]oxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(1R,3R,4R,5S,8R,9S,12S,14R)-12,14-dihydroxy-4,8,12-trimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-yl]oxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(1R,3R,4R,5S,8R,9S,12S,14R)-12,14-dihydroxy-4,8,12-trimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-yl]oxy]-4-oxobutanoic acid is C[C@H]1[C@@H](OC(=O)CCC(=O)O)O[C@@H]2O[C@](C)(O)CC[C@H]3[C@H](C)CC[C@@H]1[C@@]23O.
What is the InChIKey of 4-[[(1R,3R,4R,5S,8R,9S,12S,14R)-12,14-dihydroxy-4,8,12-trimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-yl]oxy]-4-oxobutanoic acid?
The InChIKey is BLRLKESEBFIMAI-HXMLZIBGSA-N. The full InChI is InChI=1S/C19H30O8/c1-10-4-5-13-11(2)16(25-15(22)7-6-14(20)21)26-17-19(13,24)12(10)8-9-18(3,23)27-17/h10-13,16-17,23-24H,4-9H2,1-3H3,(H,20,21)/t10-,11-,12+,13+,16+,17-,18+,19-/m1/s1.
What are the key properties of 4-[[(1R,3R,4R,5S,8R,9S,12S,14R)-12,14-dihydroxy-4,8,12-trimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-yl]oxy]-4-oxobutanoic acid?
4-[[(1R,3R,4R,5S,8R,9S,12S,14R)-12,14-dihydroxy-4,8,12-trimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-yl]oxy]-4-oxobutanoic acid has a molecular weight of 386.44 g/mol, XLogP of 1.63, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,3R,4R,5S,8R,9S,12S,14R)-12,14-dihydroxy-4,8,12-trimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-yl]oxy]-4-oxobutanoic acid is sourced from PubChem (CID 147106606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).