4-[[(5S,8aS)-6-hydroxy-5,8a-dimethyl-1-oxo-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-ylidene]methyl]benzoic acid

C20H24O4 — CID 68964199

IUPAC4-[[(5S,8aS)-6-hydroxy-5,8a-dimethyl-1-oxo-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-ylidene]methyl]benzoic acid
SMILESC[C@@H]1C(O)CC[C@]2(C)C(=O)C(=Cc3ccc(C(=O)O)cc3)CCC12
InChIInChI=1S/C20H24O4/c1-12-16-8-7-15(18(22)20(16,2)10-9-17(12)21)11-13-3-5-14(6-4-13)19(23)24/h3-6,11-12,16-17,21H,7-10H2,1-2H3,(H,23,24)/t12-,16?,17?,20-/m0/s1
InChIKeyXBNKPXQFVHLPIU-QPGFNDQGSA-N
MW328.41 g/mol
LogP3.54
Rot. Bonds2

About 4-[[(5S,8aS)-6-hydroxy-5,8a-dimethyl-1-oxo-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-ylidene]methyl]benzoic acid

4-[[(5S,8aS)-6-hydroxy-5,8a-dimethyl-1-oxo-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-ylidene]methyl]benzoic acid (PubChem CID 68964199) has the molecular formula C20H24O4 and a molecular weight of 328.41 g/mol. Its IUPAC name is 4-[[(5S,8aS)-6-hydroxy-5,8a-dimethyl-1-oxo-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-ylidene]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(5S,8aS)-6-hydroxy-5,8a-dimethyl-1-oxo-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-ylidene]methyl]benzoic acid
PubChem CID68964199
Molecular FormulaC20H24O4
Molecular Weight328.41 g/mol
Exact Mass328.17
IUPAC Name4-[[(5S,8aS)-6-hydroxy-5,8a-dimethyl-1-oxo-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-ylidene]methyl]benzoic acid
SMILESC[C@@H]1C(O)CC[C@]2(C)C(=O)C(=Cc3ccc(C(=O)O)cc3)CCC12
InChIInChI=1S/C20H24O4/c1-12-16-8-7-15(18(22)20(16,2)10-9-17(12)21)11-13-3-5-14(6-4-13)19(23)24/h3-6,11-12,16-17,21H,7-10H2,1-2H3,(H,23,24)/t12-,16?,17?,20-/m0/s1
InChIKeyXBNKPXQFVHLPIU-QPGFNDQGSA-N
XLogP3.54
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(5S,8aS)-6-hydroxy-5,8a-dimethyl-1-oxo-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-ylidene]methyl]benzoic acid?
The IUPAC name of 4-[[(5S,8aS)-6-hydroxy-5,8a-dimethyl-1-oxo-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-ylidene]methyl]benzoic acid (CID 68964199) is 4-[[(5S,8aS)-6-hydroxy-5,8a-dimethyl-1-oxo-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-ylidene]methyl]benzoic acid.
What is the SMILES notation for 4-[[(5S,8aS)-6-hydroxy-5,8a-dimethyl-1-oxo-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-ylidene]methyl]benzoic acid?
The canonical SMILES for 4-[[(5S,8aS)-6-hydroxy-5,8a-dimethyl-1-oxo-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-ylidene]methyl]benzoic acid is C[C@@H]1C(O)CC[C@]2(C)C(=O)C(=Cc3ccc(C(=O)O)cc3)CCC12.
What is the InChIKey of 4-[[(5S,8aS)-6-hydroxy-5,8a-dimethyl-1-oxo-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-ylidene]methyl]benzoic acid?
The InChIKey is XBNKPXQFVHLPIU-QPGFNDQGSA-N. The full InChI is InChI=1S/C20H24O4/c1-12-16-8-7-15(18(22)20(16,2)10-9-17(12)21)11-13-3-5-14(6-4-13)19(23)24/h3-6,11-12,16-17,21H,7-10H2,1-2H3,(H,23,24)/t12-,16?,17?,20-/m0/s1.
What are the key properties of 4-[[(5S,8aS)-6-hydroxy-5,8a-dimethyl-1-oxo-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-ylidene]methyl]benzoic acid?
4-[[(5S,8aS)-6-hydroxy-5,8a-dimethyl-1-oxo-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-ylidene]methyl]benzoic acid has a molecular weight of 328.41 g/mol, XLogP of 3.54, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5S,8aS)-6-hydroxy-5,8a-dimethyl-1-oxo-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-ylidene]methyl]benzoic acid is sourced from PubChem (CID 68964199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).