3-[(1S,2S,3S)-2,3-dimethyl-2-[(2-oxochromen-7-yl)oxymethyl]-6-propan-2-ylidenecyclohexyl]propanoic acid

C24H30O5 — CID 7082474

IUPAC3-[(1S,2S,3S)-2,3-dimethyl-2-[(2-oxochromen-7-yl)oxymethyl]-6-propan-2-ylidenecyclohexyl]propanoic acid
SMILESCC(C)=C1CC[C@H](C)[C@](C)(COc2ccc3ccc(=O)oc3c2)[C@H]1CCC(=O)O
InChIInChI=1S/C24H30O5/c1-15(2)19-9-5-16(3)24(4,20(19)10-11-22(25)26)14-28-18-8-6-17-7-12-23(27)29-21(17)13-18/h6-8,12-13,16,20H,5,9-11,14H2,1-4H3,(H,25,26)/t16-,20-,24-/m0/s1
InChIKeyCVWWNYPTZYQCSE-YFBXQHAESA-N
MW398.50 g/mol
LogP5.43
Rot. Bonds6

About 3-[(1S,2S,3S)-2,3-dimethyl-2-[(2-oxochromen-7-yl)oxymethyl]-6-propan-2-ylidenecyclohexyl]propanoic acid

3-[(1S,2S,3S)-2,3-dimethyl-2-[(2-oxochromen-7-yl)oxymethyl]-6-propan-2-ylidenecyclohexyl]propanoic acid (PubChem CID 7082474) has the molecular formula C24H30O5 and a molecular weight of 398.50 g/mol. Its IUPAC name is 3-[(1S,2S,3S)-2,3-dimethyl-2-[(2-oxochromen-7-yl)oxymethyl]-6-propan-2-ylidenecyclohexyl]propanoic acid.

Molecular Properties

Compound Name3-[(1S,2S,3S)-2,3-dimethyl-2-[(2-oxochromen-7-yl)oxymethyl]-6-propan-2-ylidenecyclohexyl]propanoic acid
PubChem CID7082474
Molecular FormulaC24H30O5
Molecular Weight398.50 g/mol
Exact Mass398.21
IUPAC Name3-[(1S,2S,3S)-2,3-dimethyl-2-[(2-oxochromen-7-yl)oxymethyl]-6-propan-2-ylidenecyclohexyl]propanoic acid
SMILESCC(C)=C1CC[C@H](C)[C@](C)(COc2ccc3ccc(=O)oc3c2)[C@H]1CCC(=O)O
InChIInChI=1S/C24H30O5/c1-15(2)19-9-5-16(3)24(4,20(19)10-11-22(25)26)14-28-18-8-6-17-7-12-23(27)29-21(17)13-18/h6-8,12-13,16,20H,5,9-11,14H2,1-4H3,(H,25,26)/t16-,20-,24-/m0/s1
InChIKeyCVWWNYPTZYQCSE-YFBXQHAESA-N
XLogP5.43
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.50
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2S,3S)-2,3-dimethyl-2-[(2-oxochromen-7-yl)oxymethyl]-6-propan-2-ylidenecyclohexyl]propanoic acid?
The IUPAC name of 3-[(1S,2S,3S)-2,3-dimethyl-2-[(2-oxochromen-7-yl)oxymethyl]-6-propan-2-ylidenecyclohexyl]propanoic acid (CID 7082474) is 3-[(1S,2S,3S)-2,3-dimethyl-2-[(2-oxochromen-7-yl)oxymethyl]-6-propan-2-ylidenecyclohexyl]propanoic acid.
What is the SMILES notation for 3-[(1S,2S,3S)-2,3-dimethyl-2-[(2-oxochromen-7-yl)oxymethyl]-6-propan-2-ylidenecyclohexyl]propanoic acid?
The canonical SMILES for 3-[(1S,2S,3S)-2,3-dimethyl-2-[(2-oxochromen-7-yl)oxymethyl]-6-propan-2-ylidenecyclohexyl]propanoic acid is CC(C)=C1CC[C@H](C)[C@](C)(COc2ccc3ccc(=O)oc3c2)[C@H]1CCC(=O)O.
What is the InChIKey of 3-[(1S,2S,3S)-2,3-dimethyl-2-[(2-oxochromen-7-yl)oxymethyl]-6-propan-2-ylidenecyclohexyl]propanoic acid?
The InChIKey is CVWWNYPTZYQCSE-YFBXQHAESA-N. The full InChI is InChI=1S/C24H30O5/c1-15(2)19-9-5-16(3)24(4,20(19)10-11-22(25)26)14-28-18-8-6-17-7-12-23(27)29-21(17)13-18/h6-8,12-13,16,20H,5,9-11,14H2,1-4H3,(H,25,26)/t16-,20-,24-/m0/s1.
What are the key properties of 3-[(1S,2S,3S)-2,3-dimethyl-2-[(2-oxochromen-7-yl)oxymethyl]-6-propan-2-ylidenecyclohexyl]propanoic acid?
3-[(1S,2S,3S)-2,3-dimethyl-2-[(2-oxochromen-7-yl)oxymethyl]-6-propan-2-ylidenecyclohexyl]propanoic acid has a molecular weight of 398.50 g/mol, XLogP of 5.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2S,3S)-2,3-dimethyl-2-[(2-oxochromen-7-yl)oxymethyl]-6-propan-2-ylidenecyclohexyl]propanoic acid is sourced from PubChem (CID 7082474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).