[3-hydroxy-3-(3-hydroxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-enoyl] benzoate

C24H26O5 — CID 67623620

IUPAC[3-hydroxy-3-(3-hydroxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-enoyl] benzoate
SMILESCC1(C)CCC(C)(C)c2cc(C(O)=CC(=O)OC(=O)c3ccccc3)c(O)cc21
InChIInChI=1S/C24H26O5/c1-23(2)10-11-24(3,4)18-13-19(25)16(12-17(18)23)20(26)14-21(27)29-22(28)15-8-6-5-7-9-15/h5-9,12-14,25-26H,10-11H2,1-4H3
InChIKeyONPHCLKLPCDYHP-UHFFFAOYSA-N
MW394.47 g/mol
LogP5.02
Rot. Bonds3

About [3-hydroxy-3-(3-hydroxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-enoyl] benzoate

[3-hydroxy-3-(3-hydroxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-enoyl] benzoate (PubChem CID 67623620) has the molecular formula C24H26O5 and a molecular weight of 394.47 g/mol. Its IUPAC name is [3-hydroxy-3-(3-hydroxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-enoyl] benzoate.

Molecular Properties

Compound Name[3-hydroxy-3-(3-hydroxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-enoyl] benzoate
PubChem CID67623620
Molecular FormulaC24H26O5
Molecular Weight394.47 g/mol
Exact Mass394.18
IUPAC Name[3-hydroxy-3-(3-hydroxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-enoyl] benzoate
SMILESCC1(C)CCC(C)(C)c2cc(C(O)=CC(=O)OC(=O)c3ccccc3)c(O)cc21
InChIInChI=1S/C24H26O5/c1-23(2)10-11-24(3,4)18-13-19(25)16(12-17(18)23)20(26)14-21(27)29-22(28)15-8-6-5-7-9-15/h5-9,12-14,25-26H,10-11H2,1-4H3
InChIKeyONPHCLKLPCDYHP-UHFFFAOYSA-N
XLogP5.02
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.47
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[(Z)-1-hydroxy-3-(3-hydroxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxoprop-1-enyl]benzoic acid
CID 6440834
1-(3-hydroxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-methylpropan-1-one
CID 45272516
4-[(3-hydroxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)amino]benzoic acid
CID 14235014
[4,4-dimethoxy-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)but-1-en-2-yl] benzoate
CID 67724004
oxaldehydoyl benzoate
CID 54378501
benzoyl 4-[3-(2-fluorophenyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-2-methylbenzoate
CID 87962436
[(E)-but-2-enoyl] benzoate
CID 87397529
benzoyl 4-benzoyloxy-2-hydroxybenzoate
CID 150466939
benzyl 2-hydroxy-4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)oxymethoxy]benzoate
CID 67808421
5-benzoyl-6-hydroxy-1-methyl-2,3-dihydroindene-1-carboxylic acid
CID 150280262
1-(3-hydroxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)pentan-1-one
CID 90261173
5,5,8,8-tetramethyl-3-[1-(4-methylphenyl)ethenyl]-6,7-dihydronaphthalen-2-ol
CID 69479943

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-3-(3-hydroxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-enoyl] benzoate?
The IUPAC name of [3-hydroxy-3-(3-hydroxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-enoyl] benzoate (CID 67623620) is [3-hydroxy-3-(3-hydroxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-enoyl] benzoate.
What is the SMILES notation for [3-hydroxy-3-(3-hydroxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-enoyl] benzoate?
The canonical SMILES for [3-hydroxy-3-(3-hydroxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-enoyl] benzoate is CC1(C)CCC(C)(C)c2cc(C(O)=CC(=O)OC(=O)c3ccccc3)c(O)cc21.
What is the InChIKey of [3-hydroxy-3-(3-hydroxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-enoyl] benzoate?
The InChIKey is ONPHCLKLPCDYHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26O5/c1-23(2)10-11-24(3,4)18-13-19(25)16(12-17(18)23)20(26)14-21(27)29-22(28)15-8-6-5-7-9-15/h5-9,12-14,25-26H,10-11H2,1-4H3.
What are the key properties of [3-hydroxy-3-(3-hydroxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-enoyl] benzoate?
[3-hydroxy-3-(3-hydroxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-enoyl] benzoate has a molecular weight of 394.47 g/mol, XLogP of 5.02, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-3-(3-hydroxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-enoyl] benzoate is sourced from PubChem (CID 67623620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).