4-[[(1R,2R,3S,5S,7R,8S)-7-hydroxy-8-methyl-12-oxo-3-propan-2-yl-4,13,18-trioxahexacyclo[15.1.1.01,7.03,5.08,16.011,15]nonadec-11(15)-en-2-yl]oxy]-4-oxobutanoic acid

C24H30O9 — CID 170240297

IUPAC4-[[(1R,2R,3S,5S,7R,8S)-7-hydroxy-8-methyl-12-oxo-3-propan-2-yl-4,13,18-trioxahexacyclo[15.1.1.01,7.03,5.08,16.011,15]nonadec-11(15)-en-2-yl]oxy]-4-oxobutanoic acid
SMILESCC(C)[C@]12O[C@H]1C[C@@]1(O)[C@@]3(C)CCC4=C(COC4=O)C3C3C[C@@]1(O3)[C@@H]2OC(=O)CCC(=O)O
InChIInChI=1S/C24H30O9/c1-11(2)24-15(33-24)9-23(29)21(3)7-6-12-13(10-30-19(12)28)18(21)14-8-22(23,32-14)20(24)31-17(27)5-4-16(25)26/h11,14-15,18,20,29H,4-10H2,1-3H3,(H,25,26)/t14?,15-,18?,20-,21-,22+,23+,24-/m0/s1
InChIKeyBTLBSNPHGSKPOL-OPAYRMPDSA-N
MW462.50 g/mol
LogP1.50
Rot. Bonds5

About 4-[[(1R,2R,3S,5S,7R,8S)-7-hydroxy-8-methyl-12-oxo-3-propan-2-yl-4,13,18-trioxahexacyclo[15.1.1.01,7.03,5.08,16.011,15]nonadec-11(15)-en-2-yl]oxy]-4-oxobutanoic acid

4-[[(1R,2R,3S,5S,7R,8S)-7-hydroxy-8-methyl-12-oxo-3-propan-2-yl-4,13,18-trioxahexacyclo[15.1.1.01,7.03,5.08,16.011,15]nonadec-11(15)-en-2-yl]oxy]-4-oxobutanoic acid (PubChem CID 170240297) has the molecular formula C24H30O9 and a molecular weight of 462.50 g/mol. Its IUPAC name is 4-[[(1R,2R,3S,5S,7R,8S)-7-hydroxy-8-methyl-12-oxo-3-propan-2-yl-4,13,18-trioxahexacyclo[15.1.1.01,7.03,5.08,16.011,15]nonadec-11(15)-en-2-yl]oxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(1R,2R,3S,5S,7R,8S)-7-hydroxy-8-methyl-12-oxo-3-propan-2-yl-4,13,18-trioxahexacyclo[15.1.1.01,7.03,5.08,16.011,15]nonadec-11(15)-en-2-yl]oxy]-4-oxobutanoic acid
PubChem CID170240297
Molecular FormulaC24H30O9
Molecular Weight462.50 g/mol
Exact Mass462.19
IUPAC Name4-[[(1R,2R,3S,5S,7R,8S)-7-hydroxy-8-methyl-12-oxo-3-propan-2-yl-4,13,18-trioxahexacyclo[15.1.1.01,7.03,5.08,16.011,15]nonadec-11(15)-en-2-yl]oxy]-4-oxobutanoic acid
SMILESCC(C)[C@]12O[C@H]1C[C@@]1(O)[C@@]3(C)CCC4=C(COC4=O)C3C3C[C@@]1(O3)[C@@H]2OC(=O)CCC(=O)O
InChIInChI=1S/C24H30O9/c1-11(2)24-15(33-24)9-23(29)21(3)7-6-12-13(10-30-19(12)28)18(21)14-8-22(23,32-14)20(24)31-17(27)5-4-16(25)26/h11,14-15,18,20,29H,4-10H2,1-3H3,(H,25,26)/t14?,15-,18?,20-,21-,22+,23+,24-/m0/s1
InChIKeyBTLBSNPHGSKPOL-OPAYRMPDSA-N
XLogP1.50
TPSA131.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.50
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[[(1R,2R,3S,5S,7R,8S)-7-hydroxy-8-methyl-12-oxo-3-propan-2-yl-4,13,18-trioxahexacyclo[15.1.1.01,7.03,5.08,16.011,15]nonadec-11(15)-en-2-yl]oxy]-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,2R,3S,5S,7R,8S)-7-hydroxy-8-methyl-12-oxo-3-propan-2-yl-4,13,18-trioxahexacyclo[15.1.1.01,7.03,5.08,16.011,15]nonadec-11(15)-en-2-yl]oxy]-4-oxobutanoic acid?
The IUPAC name of 4-[[(1R,2R,3S,5S,7R,8S)-7-hydroxy-8-methyl-12-oxo-3-propan-2-yl-4,13,18-trioxahexacyclo[15.1.1.01,7.03,5.08,16.011,15]nonadec-11(15)-en-2-yl]oxy]-4-oxobutanoic acid (CID 170240297) is 4-[[(1R,2R,3S,5S,7R,8S)-7-hydroxy-8-methyl-12-oxo-3-propan-2-yl-4,13,18-trioxahexacyclo[15.1.1.01,7.03,5.08,16.011,15]nonadec-11(15)-en-2-yl]oxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(1R,2R,3S,5S,7R,8S)-7-hydroxy-8-methyl-12-oxo-3-propan-2-yl-4,13,18-trioxahexacyclo[15.1.1.01,7.03,5.08,16.011,15]nonadec-11(15)-en-2-yl]oxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(1R,2R,3S,5S,7R,8S)-7-hydroxy-8-methyl-12-oxo-3-propan-2-yl-4,13,18-trioxahexacyclo[15.1.1.01,7.03,5.08,16.011,15]nonadec-11(15)-en-2-yl]oxy]-4-oxobutanoic acid is CC(C)[C@]12O[C@H]1C[C@@]1(O)[C@@]3(C)CCC4=C(COC4=O)C3C3C[C@@]1(O3)[C@@H]2OC(=O)CCC(=O)O.
What is the InChIKey of 4-[[(1R,2R,3S,5S,7R,8S)-7-hydroxy-8-methyl-12-oxo-3-propan-2-yl-4,13,18-trioxahexacyclo[15.1.1.01,7.03,5.08,16.011,15]nonadec-11(15)-en-2-yl]oxy]-4-oxobutanoic acid?
The InChIKey is BTLBSNPHGSKPOL-OPAYRMPDSA-N. The full InChI is InChI=1S/C24H30O9/c1-11(2)24-15(33-24)9-23(29)21(3)7-6-12-13(10-30-19(12)28)18(21)14-8-22(23,32-14)20(24)31-17(27)5-4-16(25)26/h11,14-15,18,20,29H,4-10H2,1-3H3,(H,25,26)/t14?,15-,18?,20-,21-,22+,23+,24-/m0/s1.
What are the key properties of 4-[[(1R,2R,3S,5S,7R,8S)-7-hydroxy-8-methyl-12-oxo-3-propan-2-yl-4,13,18-trioxahexacyclo[15.1.1.01,7.03,5.08,16.011,15]nonadec-11(15)-en-2-yl]oxy]-4-oxobutanoic acid?
4-[[(1R,2R,3S,5S,7R,8S)-7-hydroxy-8-methyl-12-oxo-3-propan-2-yl-4,13,18-trioxahexacyclo[15.1.1.01,7.03,5.08,16.011,15]nonadec-11(15)-en-2-yl]oxy]-4-oxobutanoic acid has a molecular weight of 462.50 g/mol, XLogP of 1.50, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,2R,3S,5S,7R,8S)-7-hydroxy-8-methyl-12-oxo-3-propan-2-yl-4,13,18-trioxahexacyclo[15.1.1.01,7.03,5.08,16.011,15]nonadec-11(15)-en-2-yl]oxy]-4-oxobutanoic acid is sourced from PubChem (CID 170240297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).