3-[[6-bromo-5,8a-dimethyl-2-methylidene-5-(4-methyl-3-oxopent-4-enyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-4-hydroxybenzoic acid

C27H35BrO4 — CID 163108158

IUPAC3-[[6-bromo-5,8a-dimethyl-2-methylidene-5-(4-methyl-3-oxopent-4-enyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-4-hydroxybenzoic acid
SMILESC=C(C)C(=O)CCC1(C)C(Br)CCC2(C)C(Cc3cc(C(=O)O)ccc3O)C(=C)CCC12
InChIInChI=1S/C27H35BrO4/c1-16(2)21(29)10-12-27(5)23-9-6-17(3)20(26(23,4)13-11-24(27)28)15-19-14-18(25(31)32)7-8-22(19)30/h7-8,14,20,23-24,30H,1,3,6,9-13,15H2,2,4-5H3,(H,31,32)
InChIKeyDDSAACDWDIVURT-UHFFFAOYSA-N
MW503.48 g/mol
LogP6.71
Rot. Bonds7

About 3-[[6-bromo-5,8a-dimethyl-2-methylidene-5-(4-methyl-3-oxopent-4-enyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-4-hydroxybenzoic acid

3-[[6-bromo-5,8a-dimethyl-2-methylidene-5-(4-methyl-3-oxopent-4-enyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-4-hydroxybenzoic acid (PubChem CID 163108158) has the molecular formula C27H35BrO4 and a molecular weight of 503.48 g/mol. Its IUPAC name is 3-[[6-bromo-5,8a-dimethyl-2-methylidene-5-(4-methyl-3-oxopent-4-enyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-4-hydroxybenzoic acid.

Molecular Properties

Compound Name3-[[6-bromo-5,8a-dimethyl-2-methylidene-5-(4-methyl-3-oxopent-4-enyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-4-hydroxybenzoic acid
PubChem CID163108158
Molecular FormulaC27H35BrO4
Molecular Weight503.48 g/mol
Exact Mass502.17
IUPAC Name3-[[6-bromo-5,8a-dimethyl-2-methylidene-5-(4-methyl-3-oxopent-4-enyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-4-hydroxybenzoic acid
SMILESC=C(C)C(=O)CCC1(C)C(Br)CCC2(C)C(Cc3cc(C(=O)O)ccc3O)C(=C)CCC12
InChIInChI=1S/C27H35BrO4/c1-16(2)21(29)10-12-27(5)23-9-6-17(3)20(26(23,4)13-11-24(27)28)15-19-14-18(25(31)32)7-8-22(19)30/h7-8,14,20,23-24,30H,1,3,6,9-13,15H2,2,4-5H3,(H,31,32)
InChIKeyDDSAACDWDIVURT-UHFFFAOYSA-N
XLogP6.71
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.48
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-bromo-5,8a-dimethyl-2-methylidene-5-(4-methyl-3-oxopent-4-enyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-4-hydroxybenzoic acid?
The IUPAC name of 3-[[6-bromo-5,8a-dimethyl-2-methylidene-5-(4-methyl-3-oxopent-4-enyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-4-hydroxybenzoic acid (CID 163108158) is 3-[[6-bromo-5,8a-dimethyl-2-methylidene-5-(4-methyl-3-oxopent-4-enyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-4-hydroxybenzoic acid.
What is the SMILES notation for 3-[[6-bromo-5,8a-dimethyl-2-methylidene-5-(4-methyl-3-oxopent-4-enyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-4-hydroxybenzoic acid?
The canonical SMILES for 3-[[6-bromo-5,8a-dimethyl-2-methylidene-5-(4-methyl-3-oxopent-4-enyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-4-hydroxybenzoic acid is C=C(C)C(=O)CCC1(C)C(Br)CCC2(C)C(Cc3cc(C(=O)O)ccc3O)C(=C)CCC12.
What is the InChIKey of 3-[[6-bromo-5,8a-dimethyl-2-methylidene-5-(4-methyl-3-oxopent-4-enyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-4-hydroxybenzoic acid?
The InChIKey is DDSAACDWDIVURT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35BrO4/c1-16(2)21(29)10-12-27(5)23-9-6-17(3)20(26(23,4)13-11-24(27)28)15-19-14-18(25(31)32)7-8-22(19)30/h7-8,14,20,23-24,30H,1,3,6,9-13,15H2,2,4-5H3,(H,31,32).
What are the key properties of 3-[[6-bromo-5,8a-dimethyl-2-methylidene-5-(4-methyl-3-oxopent-4-enyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-4-hydroxybenzoic acid?
3-[[6-bromo-5,8a-dimethyl-2-methylidene-5-(4-methyl-3-oxopent-4-enyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-4-hydroxybenzoic acid has a molecular weight of 503.48 g/mol, XLogP of 6.71, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-bromo-5,8a-dimethyl-2-methylidene-5-(4-methyl-3-oxopent-4-enyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-4-hydroxybenzoic acid is sourced from PubChem (CID 163108158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).