4-[(1R,4S,8S,9R,10R,12R)-9-hydroxy-4,8,10-trimethyl-3-oxo-2-oxatricyclo[6.3.1.04,12]dodecan-9-yl]butanoic acid

C18H28O5 — CID 46883326

IUPAC4-[(1R,4S,8S,9R,10R,12R)-9-hydroxy-4,8,10-trimethyl-3-oxo-2-oxatricyclo[6.3.1.04,12]dodecan-9-yl]butanoic acid
SMILESC[C@@H]1C[C@H]2OC(=O)[C@@]3(C)CCC[C@@](C)([C@@H]23)[C@@]1(O)CCCC(=O)O
InChIInChI=1S/C18H28O5/c1-11-10-12-14-16(2,15(21)23-12)7-5-8-17(14,3)18(11,22)9-4-6-13(19)20/h11-12,14,22H,4-10H2,1-3H3,(H,19,20)/t11-,12-,14+,16+,17+,18-/m1/s1
InChIKeyKRTAGCAAGRLSRQ-GCTGDKDVSA-N
MW324.42 g/mol
LogP2.75
Rot. Bonds4

About 4-[(1R,4S,8S,9R,10R,12R)-9-hydroxy-4,8,10-trimethyl-3-oxo-2-oxatricyclo[6.3.1.04,12]dodecan-9-yl]butanoic acid

4-[(1R,4S,8S,9R,10R,12R)-9-hydroxy-4,8,10-trimethyl-3-oxo-2-oxatricyclo[6.3.1.04,12]dodecan-9-yl]butanoic acid (PubChem CID 46883326) has the molecular formula C18H28O5 and a molecular weight of 324.42 g/mol. Its IUPAC name is 4-[(1R,4S,8S,9R,10R,12R)-9-hydroxy-4,8,10-trimethyl-3-oxo-2-oxatricyclo[6.3.1.04,12]dodecan-9-yl]butanoic acid.

Molecular Properties

Compound Name4-[(1R,4S,8S,9R,10R,12R)-9-hydroxy-4,8,10-trimethyl-3-oxo-2-oxatricyclo[6.3.1.04,12]dodecan-9-yl]butanoic acid
PubChem CID46883326
Molecular FormulaC18H28O5
Molecular Weight324.42 g/mol
Exact Mass324.19
IUPAC Name4-[(1R,4S,8S,9R,10R,12R)-9-hydroxy-4,8,10-trimethyl-3-oxo-2-oxatricyclo[6.3.1.04,12]dodecan-9-yl]butanoic acid
SMILESC[C@@H]1C[C@H]2OC(=O)[C@@]3(C)CCC[C@@](C)([C@@H]23)[C@@]1(O)CCCC(=O)O
InChIInChI=1S/C18H28O5/c1-11-10-12-14-16(2,15(21)23-12)7-5-8-17(14,3)18(11,22)9-4-6-13(19)20/h11-12,14,22H,4-10H2,1-3H3,(H,19,20)/t11-,12-,14+,16+,17+,18-/m1/s1
InChIKeyKRTAGCAAGRLSRQ-GCTGDKDVSA-N
XLogP2.75
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[(1R,4S,8S,9R,10R,12R)-9-hydroxy-4,8,10-trimethyl-3-oxo-2-oxatricyclo[6.3.1.04,12]dodecan-9-yl]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R,4S,8S,9R,10R,12R)-9-hydroxy-4,8,10-trimethyl-3-oxo-2-oxatricyclo[6.3.1.04,12]dodecan-9-yl]butanoic acid?
The IUPAC name of 4-[(1R,4S,8S,9R,10R,12R)-9-hydroxy-4,8,10-trimethyl-3-oxo-2-oxatricyclo[6.3.1.04,12]dodecan-9-yl]butanoic acid (CID 46883326) is 4-[(1R,4S,8S,9R,10R,12R)-9-hydroxy-4,8,10-trimethyl-3-oxo-2-oxatricyclo[6.3.1.04,12]dodecan-9-yl]butanoic acid.
What is the SMILES notation for 4-[(1R,4S,8S,9R,10R,12R)-9-hydroxy-4,8,10-trimethyl-3-oxo-2-oxatricyclo[6.3.1.04,12]dodecan-9-yl]butanoic acid?
The canonical SMILES for 4-[(1R,4S,8S,9R,10R,12R)-9-hydroxy-4,8,10-trimethyl-3-oxo-2-oxatricyclo[6.3.1.04,12]dodecan-9-yl]butanoic acid is C[C@@H]1C[C@H]2OC(=O)[C@@]3(C)CCC[C@@](C)([C@@H]23)[C@@]1(O)CCCC(=O)O.
What is the InChIKey of 4-[(1R,4S,8S,9R,10R,12R)-9-hydroxy-4,8,10-trimethyl-3-oxo-2-oxatricyclo[6.3.1.04,12]dodecan-9-yl]butanoic acid?
The InChIKey is KRTAGCAAGRLSRQ-GCTGDKDVSA-N. The full InChI is InChI=1S/C18H28O5/c1-11-10-12-14-16(2,15(21)23-12)7-5-8-17(14,3)18(11,22)9-4-6-13(19)20/h11-12,14,22H,4-10H2,1-3H3,(H,19,20)/t11-,12-,14+,16+,17+,18-/m1/s1.
What are the key properties of 4-[(1R,4S,8S,9R,10R,12R)-9-hydroxy-4,8,10-trimethyl-3-oxo-2-oxatricyclo[6.3.1.04,12]dodecan-9-yl]butanoic acid?
4-[(1R,4S,8S,9R,10R,12R)-9-hydroxy-4,8,10-trimethyl-3-oxo-2-oxatricyclo[6.3.1.04,12]dodecan-9-yl]butanoic acid has a molecular weight of 324.42 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,4S,8S,9R,10R,12R)-9-hydroxy-4,8,10-trimethyl-3-oxo-2-oxatricyclo[6.3.1.04,12]dodecan-9-yl]butanoic acid is sourced from PubChem (CID 46883326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).