4-[(1S,2S,7R,9S)-5-methyl-4,6,10-trioxatetracyclo[7.7.0.02,7.011,16]hexadeca-11,13,15-trien-12-yl]butanoic acid

C18H22O5 — CID 13361662

IUPAC4-[(1S,2S,7R,9S)-5-methyl-4,6,10-trioxatetracyclo[7.7.0.02,7.011,16]hexadeca-11,13,15-trien-12-yl]butanoic acid
SMILESCC1OC[C@@H]2[C@H]3c4cccc(CCCC(=O)O)c4O[C@H]3C[C@H]2O1
InChIInChI=1S/C18H22O5/c1-10-21-9-13-14(22-10)8-15-17(13)12-6-2-4-11(18(12)23-15)5-3-7-16(19)20/h2,4,6,10,13-15,17H,3,5,7-9H2,1H3,(H,19,20)/t10?,13-,14+,15-,17+/m0/s1
InChIKeyDOFBRUFSICLFEY-DKGMZEJRSA-N
MW318.37 g/mol
LogP2.72
Rot. Bonds4

About 4-[(1S,2S,7R,9S)-5-methyl-4,6,10-trioxatetracyclo[7.7.0.02,7.011,16]hexadeca-11,13,15-trien-12-yl]butanoic acid

4-[(1S,2S,7R,9S)-5-methyl-4,6,10-trioxatetracyclo[7.7.0.02,7.011,16]hexadeca-11,13,15-trien-12-yl]butanoic acid (PubChem CID 13361662) has the molecular formula C18H22O5 and a molecular weight of 318.37 g/mol. Its IUPAC name is 4-[(1S,2S,7R,9S)-5-methyl-4,6,10-trioxatetracyclo[7.7.0.02,7.011,16]hexadeca-11,13,15-trien-12-yl]butanoic acid.

Molecular Properties

Compound Name4-[(1S,2S,7R,9S)-5-methyl-4,6,10-trioxatetracyclo[7.7.0.02,7.011,16]hexadeca-11,13,15-trien-12-yl]butanoic acid
PubChem CID13361662
Molecular FormulaC18H22O5
Molecular Weight318.37 g/mol
Exact Mass318.15
IUPAC Name4-[(1S,2S,7R,9S)-5-methyl-4,6,10-trioxatetracyclo[7.7.0.02,7.011,16]hexadeca-11,13,15-trien-12-yl]butanoic acid
SMILESCC1OC[C@@H]2[C@H]3c4cccc(CCCC(=O)O)c4O[C@H]3C[C@H]2O1
InChIInChI=1S/C18H22O5/c1-10-21-9-13-14(22-10)8-15-17(13)12-6-2-4-11(18(12)23-15)5-3-7-16(19)20/h2,4,6,10,13-15,17H,3,5,7-9H2,1H3,(H,19,20)/t10?,13-,14+,15-,17+/m0/s1
InChIKeyDOFBRUFSICLFEY-DKGMZEJRSA-N
XLogP2.72
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[(1S,2S,7R,9S)-5-methyl-4,6,10-trioxatetracyclo[7.7.0.02,7.011,16]hexadeca-11,13,15-trien-12-yl]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S,2S,7R,9S)-5-methyl-4,6,10-trioxatetracyclo[7.7.0.02,7.011,16]hexadeca-11,13,15-trien-12-yl]butanoic acid?
The IUPAC name of 4-[(1S,2S,7R,9S)-5-methyl-4,6,10-trioxatetracyclo[7.7.0.02,7.011,16]hexadeca-11,13,15-trien-12-yl]butanoic acid (CID 13361662) is 4-[(1S,2S,7R,9S)-5-methyl-4,6,10-trioxatetracyclo[7.7.0.02,7.011,16]hexadeca-11,13,15-trien-12-yl]butanoic acid.
What is the SMILES notation for 4-[(1S,2S,7R,9S)-5-methyl-4,6,10-trioxatetracyclo[7.7.0.02,7.011,16]hexadeca-11,13,15-trien-12-yl]butanoic acid?
The canonical SMILES for 4-[(1S,2S,7R,9S)-5-methyl-4,6,10-trioxatetracyclo[7.7.0.02,7.011,16]hexadeca-11,13,15-trien-12-yl]butanoic acid is CC1OC[C@@H]2[C@H]3c4cccc(CCCC(=O)O)c4O[C@H]3C[C@H]2O1.
What is the InChIKey of 4-[(1S,2S,7R,9S)-5-methyl-4,6,10-trioxatetracyclo[7.7.0.02,7.011,16]hexadeca-11,13,15-trien-12-yl]butanoic acid?
The InChIKey is DOFBRUFSICLFEY-DKGMZEJRSA-N. The full InChI is InChI=1S/C18H22O5/c1-10-21-9-13-14(22-10)8-15-17(13)12-6-2-4-11(18(12)23-15)5-3-7-16(19)20/h2,4,6,10,13-15,17H,3,5,7-9H2,1H3,(H,19,20)/t10?,13-,14+,15-,17+/m0/s1.
What are the key properties of 4-[(1S,2S,7R,9S)-5-methyl-4,6,10-trioxatetracyclo[7.7.0.02,7.011,16]hexadeca-11,13,15-trien-12-yl]butanoic acid?
4-[(1S,2S,7R,9S)-5-methyl-4,6,10-trioxatetracyclo[7.7.0.02,7.011,16]hexadeca-11,13,15-trien-12-yl]butanoic acid has a molecular weight of 318.37 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,2S,7R,9S)-5-methyl-4,6,10-trioxatetracyclo[7.7.0.02,7.011,16]hexadeca-11,13,15-trien-12-yl]butanoic acid is sourced from PubChem (CID 13361662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).