2,4-dibromo-6-[[6-bromo-5-(3-chloro-4-methylpent-3-enyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]phenol

C26H34Br3ClO — CID 163114338

IUPAC2,4-dibromo-6-[[6-bromo-5-(3-chloro-4-methylpent-3-enyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]phenol
SMILESC=C1CCC2C(C)(CCC(Cl)=C(C)C)C(Br)CCC2(C)C1Cc1cc(Br)cc(Br)c1O
InChIInChI=1S/C26H34Br3ClO/c1-15(2)21(30)8-10-26(5)22-7-6-16(3)19(25(22,4)11-9-23(26)29)13-17-12-18(27)14-20(28)24(17)31/h12,14,19,22-23,31H,3,6-11,13H2,1-2,4-5H3
InChIKeyVFDRWRLRZIENRT-UHFFFAOYSA-N
MW637.72 g/mol
LogP9.92
Rot. Bonds5

About 2,4-dibromo-6-[[6-bromo-5-(3-chloro-4-methylpent-3-enyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]phenol

2,4-dibromo-6-[[6-bromo-5-(3-chloro-4-methylpent-3-enyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]phenol (PubChem CID 163114338) has the molecular formula C26H34Br3ClO and a molecular weight of 637.72 g/mol. Its IUPAC name is 2,4-dibromo-6-[[6-bromo-5-(3-chloro-4-methylpent-3-enyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]phenol.

Molecular Properties

Compound Name2,4-dibromo-6-[[6-bromo-5-(3-chloro-4-methylpent-3-enyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]phenol
PubChem CID163114338
Molecular FormulaC26H34Br3ClO
Molecular Weight637.72 g/mol
Exact Mass633.98
IUPAC Name2,4-dibromo-6-[[6-bromo-5-(3-chloro-4-methylpent-3-enyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]phenol
SMILESC=C1CCC2C(C)(CCC(Cl)=C(C)C)C(Br)CCC2(C)C1Cc1cc(Br)cc(Br)c1O
InChIInChI=1S/C26H34Br3ClO/c1-15(2)21(30)8-10-26(5)22-7-6-16(3)19(25(22,4)11-9-23(26)29)13-17-12-18(27)14-20(28)24(17)31/h12,14,19,22-23,31H,3,6-11,13H2,1-2,4-5H3
InChIKeyVFDRWRLRZIENRT-UHFFFAOYSA-N
XLogP9.92
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.72
LogP ≤ 59.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2,4-dibromo-6-[[6-bromo-5-(3-chloro-4-methylpent-3-enyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]phenol with MolForge

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Related Compounds

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
(2S,4aR,5S,8aR)-5-[(2,5-dimethoxyphenyl)methyl]-1,1,4a-trimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol
CID 11451205
2-bromo-6-[[(1S,2S,3S,6Z)-3-bromo-2-[2-[(1R,3R,6Z)-3-bromo-6-(iodomethylidene)-2,2-dimethylcyclohexyl]ethyl]-6-(iodomethylidene)-2-methylcyclohexyl]methyl]-4-iodophenol
CID 177454647
2-[[(1R,4aS,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]benzene-1,4-diol
CID 10946969
(2S,4aR,5S,8aR)-5-benzyl-1,1,4a-trimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol
CID 11220259
[5-(1H-indol-3-ylmethyl)-1,4a-dimethyl-6-methylidene-1-(4-methylpent-3-enyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] acetate
CID 14137873
(4aR,8R,8aR)-8-[[2,5-bis(phenylmethoxy)phenyl]methyl]-4,4,8a-trimethyl-7-methylidene-2,3,4a,5,6,8-hexahydro-1H-naphthalene
CID 11488798
3-[(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)methyl]pyran-4-one
CID 74421593
(3S)-5-[(1S,6R,8aS)-6-bromo-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-1-en-3-ol
CID 162959702
3-[(1S,2S,6S)-2-[2-[(1S,4aR,6S,8aS)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-1,3-dimethyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]propanoic acid
CID 161277651
(1S,4aS,5R,8aS)-1-(hydroxymethyl)-5-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol
CID 154790698
(E)-4-[(1S,4aR,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-methylbut-2-enal
CID 90676780

Frequently Asked Questions

What is the IUPAC name of 2,4-dibromo-6-[[6-bromo-5-(3-chloro-4-methylpent-3-enyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]phenol?
The IUPAC name of 2,4-dibromo-6-[[6-bromo-5-(3-chloro-4-methylpent-3-enyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]phenol (CID 163114338) is 2,4-dibromo-6-[[6-bromo-5-(3-chloro-4-methylpent-3-enyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]phenol.
What is the SMILES notation for 2,4-dibromo-6-[[6-bromo-5-(3-chloro-4-methylpent-3-enyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]phenol?
The canonical SMILES for 2,4-dibromo-6-[[6-bromo-5-(3-chloro-4-methylpent-3-enyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]phenol is C=C1CCC2C(C)(CCC(Cl)=C(C)C)C(Br)CCC2(C)C1Cc1cc(Br)cc(Br)c1O.
What is the InChIKey of 2,4-dibromo-6-[[6-bromo-5-(3-chloro-4-methylpent-3-enyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]phenol?
The InChIKey is VFDRWRLRZIENRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34Br3ClO/c1-15(2)21(30)8-10-26(5)22-7-6-16(3)19(25(22,4)11-9-23(26)29)13-17-12-18(27)14-20(28)24(17)31/h12,14,19,22-23,31H,3,6-11,13H2,1-2,4-5H3.
What are the key properties of 2,4-dibromo-6-[[6-bromo-5-(3-chloro-4-methylpent-3-enyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]phenol?
2,4-dibromo-6-[[6-bromo-5-(3-chloro-4-methylpent-3-enyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]phenol has a molecular weight of 637.72 g/mol, XLogP of 9.92, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibromo-6-[[6-bromo-5-(3-chloro-4-methylpent-3-enyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]phenol is sourced from PubChem (CID 163114338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).