2-[(1R,4S,14R,17S)-4,17-dimethyl-2-oxo-18-oxapentacyclo[12.3.1.01,9.04,8.012,17]octadecan-5-yl]propanoic acid

C22H32O4 — CID 19577088

IUPAC2-[(1R,4S,14R,17S)-4,17-dimethyl-2-oxo-18-oxapentacyclo[12.3.1.01,9.04,8.012,17]octadecan-5-yl]propanoic acid
SMILESCC(C(=O)O)C1CCC2C3CCC4C[C@H]5CC[C@]4(C)[C@@]3(O5)C(=O)C[C@]12C
InChIInChI=1S/C22H32O4/c1-12(19(24)25)15-6-7-16-17-5-4-13-10-14-8-9-21(13,3)22(17,26-14)18(23)11-20(15,16)2/h12-17H,4-11H2,1-3H3,(H,24,25)/t12?,13?,14-,15?,16?,17?,20-,21+,22+/m1/s1
InChIKeyOAZITJUUAWYFTF-PPHAPRSFSA-N
MW360.49 g/mol
LogP4.07
Rot. Bonds2

About 2-[(1R,4S,14R,17S)-4,17-dimethyl-2-oxo-18-oxapentacyclo[12.3.1.01,9.04,8.012,17]octadecan-5-yl]propanoic acid

2-[(1R,4S,14R,17S)-4,17-dimethyl-2-oxo-18-oxapentacyclo[12.3.1.01,9.04,8.012,17]octadecan-5-yl]propanoic acid (PubChem CID 19577088) has the molecular formula C22H32O4 and a molecular weight of 360.49 g/mol. Its IUPAC name is 2-[(1R,4S,14R,17S)-4,17-dimethyl-2-oxo-18-oxapentacyclo[12.3.1.01,9.04,8.012,17]octadecan-5-yl]propanoic acid.

Molecular Properties

Compound Name2-[(1R,4S,14R,17S)-4,17-dimethyl-2-oxo-18-oxapentacyclo[12.3.1.01,9.04,8.012,17]octadecan-5-yl]propanoic acid
PubChem CID19577088
Molecular FormulaC22H32O4
Molecular Weight360.49 g/mol
Exact Mass360.23
IUPAC Name2-[(1R,4S,14R,17S)-4,17-dimethyl-2-oxo-18-oxapentacyclo[12.3.1.01,9.04,8.012,17]octadecan-5-yl]propanoic acid
SMILESCC(C(=O)O)C1CCC2C3CCC4C[C@H]5CC[C@]4(C)[C@@]3(O5)C(=O)C[C@]12C
InChIInChI=1S/C22H32O4/c1-12(19(24)25)15-6-7-16-17-5-4-13-10-14-8-9-21(13,3)22(17,26-14)18(23)11-20(15,16)2/h12-17H,4-11H2,1-3H3,(H,24,25)/t12?,13?,14-,15?,16?,17?,20-,21+,22+/m1/s1
InChIKeyOAZITJUUAWYFTF-PPHAPRSFSA-N
XLogP4.07
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.49
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(1R,4S,14R,17S)-4,17-dimethyl-2-oxo-18-oxapentacyclo[12.3.1.01,9.04,8.012,17]octadecan-5-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,4S,14R,17S)-4,17-dimethyl-2-oxo-18-oxapentacyclo[12.3.1.01,9.04,8.012,17]octadecan-5-yl]propanoic acid?
The IUPAC name of 2-[(1R,4S,14R,17S)-4,17-dimethyl-2-oxo-18-oxapentacyclo[12.3.1.01,9.04,8.012,17]octadecan-5-yl]propanoic acid (CID 19577088) is 2-[(1R,4S,14R,17S)-4,17-dimethyl-2-oxo-18-oxapentacyclo[12.3.1.01,9.04,8.012,17]octadecan-5-yl]propanoic acid.
What is the SMILES notation for 2-[(1R,4S,14R,17S)-4,17-dimethyl-2-oxo-18-oxapentacyclo[12.3.1.01,9.04,8.012,17]octadecan-5-yl]propanoic acid?
The canonical SMILES for 2-[(1R,4S,14R,17S)-4,17-dimethyl-2-oxo-18-oxapentacyclo[12.3.1.01,9.04,8.012,17]octadecan-5-yl]propanoic acid is CC(C(=O)O)C1CCC2C3CCC4C[C@H]5CC[C@]4(C)[C@@]3(O5)C(=O)C[C@]12C.
What is the InChIKey of 2-[(1R,4S,14R,17S)-4,17-dimethyl-2-oxo-18-oxapentacyclo[12.3.1.01,9.04,8.012,17]octadecan-5-yl]propanoic acid?
The InChIKey is OAZITJUUAWYFTF-PPHAPRSFSA-N. The full InChI is InChI=1S/C22H32O4/c1-12(19(24)25)15-6-7-16-17-5-4-13-10-14-8-9-21(13,3)22(17,26-14)18(23)11-20(15,16)2/h12-17H,4-11H2,1-3H3,(H,24,25)/t12?,13?,14-,15?,16?,17?,20-,21+,22+/m1/s1.
What are the key properties of 2-[(1R,4S,14R,17S)-4,17-dimethyl-2-oxo-18-oxapentacyclo[12.3.1.01,9.04,8.012,17]octadecan-5-yl]propanoic acid?
2-[(1R,4S,14R,17S)-4,17-dimethyl-2-oxo-18-oxapentacyclo[12.3.1.01,9.04,8.012,17]octadecan-5-yl]propanoic acid has a molecular weight of 360.49 g/mol, XLogP of 4.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,4S,14R,17S)-4,17-dimethyl-2-oxo-18-oxapentacyclo[12.3.1.01,9.04,8.012,17]octadecan-5-yl]propanoic acid is sourced from PubChem (CID 19577088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).