6-[(3R,4S,5S,7R)-7-[(3S,5S)-5-ethyl-5-[(5S)-5-ethyl-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]-3-methyloxolan-2-yl]-4-hydroxy-3,5-dimethyl-6-oxononyl]-2-hydroxy-3-methylbenzoic acid

C34H54O8 — CID 163055977

IUPAC6-[(3R,4S,5S,7R)-7-[(3S,5S)-5-ethyl-5-[(5S)-5-ethyl-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]-3-methyloxolan-2-yl]-4-hydroxy-3,5-dimethyl-6-oxononyl]-2-hydroxy-3-methylbenzoic acid
SMILESCC[C@@H](C(=O)[C@@H](C)[C@@H](O)[C@H](C)CCc1ccc(C)c(O)c1C(=O)O)C1O[C@](CC)(C2CC[C@@](CC)([C@@H](C)O)O2)C[C@@H]1C
InChIInChI=1S/C34H54O8/c1-9-25(31-21(6)18-34(11-3,42-31)26-16-17-33(10-2,41-26)23(8)35)30(38)22(7)28(36)19(4)12-14-24-15-13-20(5)29(37)27(24)32(39)40/h13,15,19,21-23,25-26,28,31,35-37H,9-12,14,16-18H2,1-8H3,(H,39,40)/t19-,21+,22+,23-,25+,26?,28+,31?,33+,34+/m1/s1
InChIKeyXZJLJFYPIJKWCY-AMHMHJPCSA-N
MW590.80 g/mol
LogP5.84
Rot. Bonds14

About 6-[(3R,4S,5S,7R)-7-[(3S,5S)-5-ethyl-5-[(5S)-5-ethyl-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]-3-methyloxolan-2-yl]-4-hydroxy-3,5-dimethyl-6-oxononyl]-2-hydroxy-3-methylbenzoic acid

6-[(3R,4S,5S,7R)-7-[(3S,5S)-5-ethyl-5-[(5S)-5-ethyl-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]-3-methyloxolan-2-yl]-4-hydroxy-3,5-dimethyl-6-oxononyl]-2-hydroxy-3-methylbenzoic acid (PubChem CID 163055977) has the molecular formula C34H54O8 and a molecular weight of 590.80 g/mol. Its IUPAC name is 6-[(3R,4S,5S,7R)-7-[(3S,5S)-5-ethyl-5-[(5S)-5-ethyl-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]-3-methyloxolan-2-yl]-4-hydroxy-3,5-dimethyl-6-oxononyl]-2-hydroxy-3-methylbenzoic acid.

Molecular Properties

Compound Name6-[(3R,4S,5S,7R)-7-[(3S,5S)-5-ethyl-5-[(5S)-5-ethyl-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]-3-methyloxolan-2-yl]-4-hydroxy-3,5-dimethyl-6-oxononyl]-2-hydroxy-3-methylbenzoic acid
PubChem CID163055977
Molecular FormulaC34H54O8
Molecular Weight590.80 g/mol
Exact Mass590.38
IUPAC Name6-[(3R,4S,5S,7R)-7-[(3S,5S)-5-ethyl-5-[(5S)-5-ethyl-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]-3-methyloxolan-2-yl]-4-hydroxy-3,5-dimethyl-6-oxononyl]-2-hydroxy-3-methylbenzoic acid
SMILESCC[C@@H](C(=O)[C@@H](C)[C@@H](O)[C@H](C)CCc1ccc(C)c(O)c1C(=O)O)C1O[C@](CC)(C2CC[C@@](CC)([C@@H](C)O)O2)C[C@@H]1C
InChIInChI=1S/C34H54O8/c1-9-25(31-21(6)18-34(11-3,42-31)26-16-17-33(10-2,41-26)23(8)35)30(38)22(7)28(36)19(4)12-14-24-15-13-20(5)29(37)27(24)32(39)40/h13,15,19,21-23,25-26,28,31,35-37H,9-12,14,16-18H2,1-8H3,(H,39,40)/t19-,21+,22+,23-,25+,26?,28+,31?,33+,34+/m1/s1
InChIKeyXZJLJFYPIJKWCY-AMHMHJPCSA-N
XLogP5.84
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.80
LogP ≤ 55.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 6-[(3R,4S,5S,7R)-7-[(3S,5S)-5-ethyl-5-[(5S)-5-ethyl-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]-3-methyloxolan-2-yl]-4-hydroxy-3,5-dimethyl-6-oxononyl]-2-hydroxy-3-methylbenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(3R,4S,5S,7R)-7-[(3S,5S)-5-ethyl-5-[(5S)-5-ethyl-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]-3-methyloxolan-2-yl]-4-hydroxy-3,5-dimethyl-6-oxononyl]-2-hydroxy-3-methylbenzoic acid?
The IUPAC name of 6-[(3R,4S,5S,7R)-7-[(3S,5S)-5-ethyl-5-[(5S)-5-ethyl-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]-3-methyloxolan-2-yl]-4-hydroxy-3,5-dimethyl-6-oxononyl]-2-hydroxy-3-methylbenzoic acid (CID 163055977) is 6-[(3R,4S,5S,7R)-7-[(3S,5S)-5-ethyl-5-[(5S)-5-ethyl-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]-3-methyloxolan-2-yl]-4-hydroxy-3,5-dimethyl-6-oxononyl]-2-hydroxy-3-methylbenzoic acid.
What is the SMILES notation for 6-[(3R,4S,5S,7R)-7-[(3S,5S)-5-ethyl-5-[(5S)-5-ethyl-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]-3-methyloxolan-2-yl]-4-hydroxy-3,5-dimethyl-6-oxononyl]-2-hydroxy-3-methylbenzoic acid?
The canonical SMILES for 6-[(3R,4S,5S,7R)-7-[(3S,5S)-5-ethyl-5-[(5S)-5-ethyl-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]-3-methyloxolan-2-yl]-4-hydroxy-3,5-dimethyl-6-oxononyl]-2-hydroxy-3-methylbenzoic acid is CC[C@@H](C(=O)[C@@H](C)[C@@H](O)[C@H](C)CCc1ccc(C)c(O)c1C(=O)O)C1O[C@](CC)(C2CC[C@@](CC)([C@@H](C)O)O2)C[C@@H]1C.
What is the InChIKey of 6-[(3R,4S,5S,7R)-7-[(3S,5S)-5-ethyl-5-[(5S)-5-ethyl-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]-3-methyloxolan-2-yl]-4-hydroxy-3,5-dimethyl-6-oxononyl]-2-hydroxy-3-methylbenzoic acid?
The InChIKey is XZJLJFYPIJKWCY-AMHMHJPCSA-N. The full InChI is InChI=1S/C34H54O8/c1-9-25(31-21(6)18-34(11-3,42-31)26-16-17-33(10-2,41-26)23(8)35)30(38)22(7)28(36)19(4)12-14-24-15-13-20(5)29(37)27(24)32(39)40/h13,15,19,21-23,25-26,28,31,35-37H,9-12,14,16-18H2,1-8H3,(H,39,40)/t19-,21+,22+,23-,25+,26?,28+,31?,33+,34+/m1/s1.
What are the key properties of 6-[(3R,4S,5S,7R)-7-[(3S,5S)-5-ethyl-5-[(5S)-5-ethyl-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]-3-methyloxolan-2-yl]-4-hydroxy-3,5-dimethyl-6-oxononyl]-2-hydroxy-3-methylbenzoic acid?
6-[(3R,4S,5S,7R)-7-[(3S,5S)-5-ethyl-5-[(5S)-5-ethyl-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]-3-methyloxolan-2-yl]-4-hydroxy-3,5-dimethyl-6-oxononyl]-2-hydroxy-3-methylbenzoic acid has a molecular weight of 590.80 g/mol, XLogP of 5.84, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3R,4S,5S,7R)-7-[(3S,5S)-5-ethyl-5-[(5S)-5-ethyl-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]-3-methyloxolan-2-yl]-4-hydroxy-3,5-dimethyl-6-oxononyl]-2-hydroxy-3-methylbenzoic acid is sourced from PubChem (CID 163055977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).