2-[(5S)-5-[(2R,5S)-5-[(2R,3S,5R)-5-[(2S,3S,5R)-3,5-dimethyl-6-oxooxan-2-yl]-3-methyloxolan-2-yl]-5-ethyloxolan-2-yl]-5-methyloxolan-2-yl]acetic acid

C25H40O7 — CID 154731545

IUPAC2-[(5S)-5-[(2R,5S)-5-[(2R,3S,5R)-5-[(2S,3S,5R)-3,5-dimethyl-6-oxooxan-2-yl]-3-methyloxolan-2-yl]-5-ethyloxolan-2-yl]-5-methyloxolan-2-yl]acetic acid
SMILESCC[C@@]1([C@@H]2O[C@@H]([C@H]3OC(=O)[C@H](C)C[C@@H]3C)C[C@@H]2C)CC[C@H]([C@]2(C)CCC(CC(=O)O)O2)O1
InChIInChI=1S/C25H40O7/c1-6-25(10-8-19(32-25)24(5)9-7-17(31-24)13-20(26)27)22-15(3)12-18(29-22)21-14(2)11-16(4)23(28)30-21/h14-19,21-22H,6-13H2,1-5H3,(H,26,27)/t14-,15-,16+,17?,18+,19+,21-,22+,24-,25-/m0/s1
InChIKeyPNUNYGCOOCGWRE-DIAQKGHKSA-N
MW452.59 g/mol
LogP4.11
Rot. Bonds6

About 2-[(5S)-5-[(2R,5S)-5-[(2R,3S,5R)-5-[(2S,3S,5R)-3,5-dimethyl-6-oxooxan-2-yl]-3-methyloxolan-2-yl]-5-ethyloxolan-2-yl]-5-methyloxolan-2-yl]acetic acid

2-[(5S)-5-[(2R,5S)-5-[(2R,3S,5R)-5-[(2S,3S,5R)-3,5-dimethyl-6-oxooxan-2-yl]-3-methyloxolan-2-yl]-5-ethyloxolan-2-yl]-5-methyloxolan-2-yl]acetic acid (PubChem CID 154731545) has the molecular formula C25H40O7 and a molecular weight of 452.59 g/mol. Its IUPAC name is 2-[(5S)-5-[(2R,5S)-5-[(2R,3S,5R)-5-[(2S,3S,5R)-3,5-dimethyl-6-oxooxan-2-yl]-3-methyloxolan-2-yl]-5-ethyloxolan-2-yl]-5-methyloxolan-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(5S)-5-[(2R,5S)-5-[(2R,3S,5R)-5-[(2S,3S,5R)-3,5-dimethyl-6-oxooxan-2-yl]-3-methyloxolan-2-yl]-5-ethyloxolan-2-yl]-5-methyloxolan-2-yl]acetic acid
PubChem CID154731545
Molecular FormulaC25H40O7
Molecular Weight452.59 g/mol
Exact Mass452.28
IUPAC Name2-[(5S)-5-[(2R,5S)-5-[(2R,3S,5R)-5-[(2S,3S,5R)-3,5-dimethyl-6-oxooxan-2-yl]-3-methyloxolan-2-yl]-5-ethyloxolan-2-yl]-5-methyloxolan-2-yl]acetic acid
SMILESCC[C@@]1([C@@H]2O[C@@H]([C@H]3OC(=O)[C@H](C)C[C@@H]3C)C[C@@H]2C)CC[C@H]([C@]2(C)CCC(CC(=O)O)O2)O1
InChIInChI=1S/C25H40O7/c1-6-25(10-8-19(32-25)24(5)9-7-17(31-24)13-20(26)27)22-15(3)12-18(29-22)21-14(2)11-16(4)23(28)30-21/h14-19,21-22H,6-13H2,1-5H3,(H,26,27)/t14-,15-,16+,17?,18+,19+,21-,22+,24-,25-/m0/s1
InChIKeyPNUNYGCOOCGWRE-DIAQKGHKSA-N
XLogP4.11
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.59
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(5S)-5-[(2R,5S)-5-[(2R,3S,5R)-5-[(2S,3S,5R)-3,5-dimethyl-6-oxooxan-2-yl]-3-methyloxolan-2-yl]-5-ethyloxolan-2-yl]-5-methyloxolan-2-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(5S)-5-[(2R,5S)-5-[(2R,3S,5R)-5-[(2S,3S,5R)-3,5-dimethyl-6-oxooxan-2-yl]-3-methyloxolan-2-yl]-5-ethyloxolan-2-yl]-5-methyloxolan-2-yl]acetic acid?
The IUPAC name of 2-[(5S)-5-[(2R,5S)-5-[(2R,3S,5R)-5-[(2S,3S,5R)-3,5-dimethyl-6-oxooxan-2-yl]-3-methyloxolan-2-yl]-5-ethyloxolan-2-yl]-5-methyloxolan-2-yl]acetic acid (CID 154731545) is 2-[(5S)-5-[(2R,5S)-5-[(2R,3S,5R)-5-[(2S,3S,5R)-3,5-dimethyl-6-oxooxan-2-yl]-3-methyloxolan-2-yl]-5-ethyloxolan-2-yl]-5-methyloxolan-2-yl]acetic acid.
What is the SMILES notation for 2-[(5S)-5-[(2R,5S)-5-[(2R,3S,5R)-5-[(2S,3S,5R)-3,5-dimethyl-6-oxooxan-2-yl]-3-methyloxolan-2-yl]-5-ethyloxolan-2-yl]-5-methyloxolan-2-yl]acetic acid?
The canonical SMILES for 2-[(5S)-5-[(2R,5S)-5-[(2R,3S,5R)-5-[(2S,3S,5R)-3,5-dimethyl-6-oxooxan-2-yl]-3-methyloxolan-2-yl]-5-ethyloxolan-2-yl]-5-methyloxolan-2-yl]acetic acid is CC[C@@]1([C@@H]2O[C@@H]([C@H]3OC(=O)[C@H](C)C[C@@H]3C)C[C@@H]2C)CC[C@H]([C@]2(C)CCC(CC(=O)O)O2)O1.
What is the InChIKey of 2-[(5S)-5-[(2R,5S)-5-[(2R,3S,5R)-5-[(2S,3S,5R)-3,5-dimethyl-6-oxooxan-2-yl]-3-methyloxolan-2-yl]-5-ethyloxolan-2-yl]-5-methyloxolan-2-yl]acetic acid?
The InChIKey is PNUNYGCOOCGWRE-DIAQKGHKSA-N. The full InChI is InChI=1S/C25H40O7/c1-6-25(10-8-19(32-25)24(5)9-7-17(31-24)13-20(26)27)22-15(3)12-18(29-22)21-14(2)11-16(4)23(28)30-21/h14-19,21-22H,6-13H2,1-5H3,(H,26,27)/t14-,15-,16+,17?,18+,19+,21-,22+,24-,25-/m0/s1.
What are the key properties of 2-[(5S)-5-[(2R,5S)-5-[(2R,3S,5R)-5-[(2S,3S,5R)-3,5-dimethyl-6-oxooxan-2-yl]-3-methyloxolan-2-yl]-5-ethyloxolan-2-yl]-5-methyloxolan-2-yl]acetic acid?
2-[(5S)-5-[(2R,5S)-5-[(2R,3S,5R)-5-[(2S,3S,5R)-3,5-dimethyl-6-oxooxan-2-yl]-3-methyloxolan-2-yl]-5-ethyloxolan-2-yl]-5-methyloxolan-2-yl]acetic acid has a molecular weight of 452.59 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5S)-5-[(2R,5S)-5-[(2R,3S,5R)-5-[(2S,3S,5R)-3,5-dimethyl-6-oxooxan-2-yl]-3-methyloxolan-2-yl]-5-ethyloxolan-2-yl]-5-methyloxolan-2-yl]acetic acid is sourced from PubChem (CID 154731545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).