2-[3-[4-[3-[[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]-3-oxopropyl]phenyl]-2-oxopropoxy]acetic acid

C30H40O9 — CID 159767515

IUPAC2-[3-[4-[3-[[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]-3-oxopropyl]phenyl]-2-oxopropoxy]acetic acid
SMILESCO[C@@H]1[C@H](OC(=O)CCc2ccc(CC(=O)COCC(=O)O)cc2)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C
InChIInChI=1S/C30H40O9/c1-19(2)5-11-24-29(3,39-24)28-27(35-4)23(13-14-30(28)18-37-30)38-26(34)12-10-20-6-8-21(9-7-20)15-22(31)16-36-17-25(32)33/h5-9,23-24,27-28H,10-18H2,1-4H3,(H,32,33)/t23-,24-,27-,28-,29+,30+/m1/s1
InChIKeyXHHACYVKOGYQLE-ZQBHYASFSA-N
MW544.64 g/mol
LogP3.45
Rot. Bonds14

About 2-[3-[4-[3-[[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]-3-oxopropyl]phenyl]-2-oxopropoxy]acetic acid

2-[3-[4-[3-[[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]-3-oxopropyl]phenyl]-2-oxopropoxy]acetic acid (PubChem CID 159767515) has the molecular formula C30H40O9 and a molecular weight of 544.64 g/mol. Its IUPAC name is 2-[3-[4-[3-[[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]-3-oxopropyl]phenyl]-2-oxopropoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[4-[3-[[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]-3-oxopropyl]phenyl]-2-oxopropoxy]acetic acid
PubChem CID159767515
Molecular FormulaC30H40O9
Molecular Weight544.64 g/mol
Exact Mass544.27
IUPAC Name2-[3-[4-[3-[[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]-3-oxopropyl]phenyl]-2-oxopropoxy]acetic acid
SMILESCO[C@@H]1[C@H](OC(=O)CCc2ccc(CC(=O)COCC(=O)O)cc2)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C
InChIInChI=1S/C30H40O9/c1-19(2)5-11-24-29(3,39-24)28-27(35-4)23(13-14-30(28)18-37-30)38-26(34)12-10-20-6-8-21(9-7-20)15-22(31)16-36-17-25(32)33/h5-9,23-24,27-28H,10-18H2,1-4H3,(H,32,33)/t23-,24-,27-,28-,29+,30+/m1/s1
InChIKeyXHHACYVKOGYQLE-ZQBHYASFSA-N
XLogP3.45
TPSA124.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.64
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 2-[3-[4-[3-[[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]-3-oxopropyl]phenyl]-2-oxopropoxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[3-[[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]-3-oxopropyl]phenyl]-2-oxopropoxy]acetic acid?
The IUPAC name of 2-[3-[4-[3-[[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]-3-oxopropyl]phenyl]-2-oxopropoxy]acetic acid (CID 159767515) is 2-[3-[4-[3-[[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]-3-oxopropyl]phenyl]-2-oxopropoxy]acetic acid.
What is the SMILES notation for 2-[3-[4-[3-[[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]-3-oxopropyl]phenyl]-2-oxopropoxy]acetic acid?
The canonical SMILES for 2-[3-[4-[3-[[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]-3-oxopropyl]phenyl]-2-oxopropoxy]acetic acid is CO[C@@H]1[C@H](OC(=O)CCc2ccc(CC(=O)COCC(=O)O)cc2)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C.
What is the InChIKey of 2-[3-[4-[3-[[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]-3-oxopropyl]phenyl]-2-oxopropoxy]acetic acid?
The InChIKey is XHHACYVKOGYQLE-ZQBHYASFSA-N. The full InChI is InChI=1S/C30H40O9/c1-19(2)5-11-24-29(3,39-24)28-27(35-4)23(13-14-30(28)18-37-30)38-26(34)12-10-20-6-8-21(9-7-20)15-22(31)16-36-17-25(32)33/h5-9,23-24,27-28H,10-18H2,1-4H3,(H,32,33)/t23-,24-,27-,28-,29+,30+/m1/s1.
What are the key properties of 2-[3-[4-[3-[[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]-3-oxopropyl]phenyl]-2-oxopropoxy]acetic acid?
2-[3-[4-[3-[[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]-3-oxopropyl]phenyl]-2-oxopropoxy]acetic acid has a molecular weight of 544.64 g/mol, XLogP of 3.45, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[3-[[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]-3-oxopropyl]phenyl]-2-oxopropoxy]acetic acid is sourced from PubChem (CID 159767515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).