5-(2-methyloct-7-yn-2-yl)-2-[(1R,2S,5S)-4,6,6-trimethyl-2-bicyclo[3.1.1]hept-3-enyl]benzene-1,3-diol

C25H34O2 — CID 10215681

IUPAC5-(2-methyloct-7-yn-2-yl)-2-[(1R,2S,5S)-4,6,6-trimethyl-2-bicyclo[3.1.1]hept-3-enyl]benzene-1,3-diol
SMILESC#CCCCCC(C)(C)c1cc(O)c([C@H]2C=C(C)[C@@H]3C[C@H]2C3(C)C)c(O)c1
InChIInChI=1S/C25H34O2/c1-7-8-9-10-11-24(3,4)17-13-21(26)23(22(27)14-17)18-12-16(2)19-15-20(18)25(19,5)6/h1,12-14,18-20,26-27H,8-11,15H2,2-6H3/t18-,19-,20+/m0/s1
InChIKeyOITRUMFBVVONOL-SLFFLAALSA-N
MW366.55 g/mol
LogP6.27
Rot. Bonds6

About 5-(2-methyloct-7-yn-2-yl)-2-[(1R,2S,5S)-4,6,6-trimethyl-2-bicyclo[3.1.1]hept-3-enyl]benzene-1,3-diol

5-(2-methyloct-7-yn-2-yl)-2-[(1R,2S,5S)-4,6,6-trimethyl-2-bicyclo[3.1.1]hept-3-enyl]benzene-1,3-diol (PubChem CID 10215681) has the molecular formula C25H34O2 and a molecular weight of 366.55 g/mol. Its IUPAC name is 5-(2-methyloct-7-yn-2-yl)-2-[(1R,2S,5S)-4,6,6-trimethyl-2-bicyclo[3.1.1]hept-3-enyl]benzene-1,3-diol.

Molecular Properties

Compound Name5-(2-methyloct-7-yn-2-yl)-2-[(1R,2S,5S)-4,6,6-trimethyl-2-bicyclo[3.1.1]hept-3-enyl]benzene-1,3-diol
PubChem CID10215681
Molecular FormulaC25H34O2
Molecular Weight366.55 g/mol
Exact Mass366.26
IUPAC Name5-(2-methyloct-7-yn-2-yl)-2-[(1R,2S,5S)-4,6,6-trimethyl-2-bicyclo[3.1.1]hept-3-enyl]benzene-1,3-diol
SMILESC#CCCCCC(C)(C)c1cc(O)c([C@H]2C=C(C)[C@@H]3C[C@H]2C3(C)C)c(O)c1
InChIInChI=1S/C25H34O2/c1-7-8-9-10-11-24(3,4)17-13-21(26)23(22(27)14-17)18-12-16(2)19-15-20(18)25(19,5)6/h1,12-14,18-20,26-27H,8-11,15H2,2-6H3/t18-,19-,20+/m0/s1
InChIKeyOITRUMFBVVONOL-SLFFLAALSA-N
XLogP6.27
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.55
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(hydroxymethyl)-6,6-dimethyl-2-bicyclo[3.1.1]hept-3-enyl]-5-(2-methyloctan-2-yl)benzene-1,3-diol
CID 11246164
5-pentyl-2-(4,6,6-trimethyl-2-bicyclo[3.1.1]hept-3-enyl)benzene-1,3-diol
CID 628748
[(1R,4R,5R)-4-[2,6-dihydroxy-4-(2-methyloctan-2-yl)phenyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl 2,2-dimethylpropanoate
CID 15614380
(4S)-4-[2,6-dihydroxy-4-(2-methyloctan-2-yl)phenyl]-6,6-dimethylbicyclo[3.1.1]heptan-2-one;ethane
CID 142270105
N-[[(1S,4S,5S)-4-[4-(8-amino-2-methyloctan-2-yl)-2,6-dimethoxyphenyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]pent-4-ynamide
CID 176561119
(6aR,10aR)-6,6-dimethyl-3-(2-methyloctan-2-yl)-9-(prop-2-ynylamino)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol
CID 56618755
[(1S,4S,5S)-4-[2-methoxy-6-methyl-4-(2-methyloctan-2-yl)phenyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methanol
CID 174171863
3-[2,6-dihydroxy-4-(2-methyloctan-2-yl)phenyl]tetracyclo[4.3.0.01,8.02,9]nonan-5-one
CID 123327049
[7-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-3-yl]-7-methyloctyl] nitrate
CID 118620547
2-(4-hydroxy-3-methylcyclohex-2-en-1-yl)-5-(2-methyloctan-2-yl)benzene-1,3-diol;propane
CID 145231065
(6aS,10aR)-9-amino-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol
CID 70590818
5-(2-methylheptan-2-yl)-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol
CID 118642871

Frequently Asked Questions

What is the IUPAC name of 5-(2-methyloct-7-yn-2-yl)-2-[(1R,2S,5S)-4,6,6-trimethyl-2-bicyclo[3.1.1]hept-3-enyl]benzene-1,3-diol?
The IUPAC name of 5-(2-methyloct-7-yn-2-yl)-2-[(1R,2S,5S)-4,6,6-trimethyl-2-bicyclo[3.1.1]hept-3-enyl]benzene-1,3-diol (CID 10215681) is 5-(2-methyloct-7-yn-2-yl)-2-[(1R,2S,5S)-4,6,6-trimethyl-2-bicyclo[3.1.1]hept-3-enyl]benzene-1,3-diol.
What is the SMILES notation for 5-(2-methyloct-7-yn-2-yl)-2-[(1R,2S,5S)-4,6,6-trimethyl-2-bicyclo[3.1.1]hept-3-enyl]benzene-1,3-diol?
The canonical SMILES for 5-(2-methyloct-7-yn-2-yl)-2-[(1R,2S,5S)-4,6,6-trimethyl-2-bicyclo[3.1.1]hept-3-enyl]benzene-1,3-diol is C#CCCCCC(C)(C)c1cc(O)c([C@H]2C=C(C)[C@@H]3C[C@H]2C3(C)C)c(O)c1.
What is the InChIKey of 5-(2-methyloct-7-yn-2-yl)-2-[(1R,2S,5S)-4,6,6-trimethyl-2-bicyclo[3.1.1]hept-3-enyl]benzene-1,3-diol?
The InChIKey is OITRUMFBVVONOL-SLFFLAALSA-N. The full InChI is InChI=1S/C25H34O2/c1-7-8-9-10-11-24(3,4)17-13-21(26)23(22(27)14-17)18-12-16(2)19-15-20(18)25(19,5)6/h1,12-14,18-20,26-27H,8-11,15H2,2-6H3/t18-,19-,20+/m0/s1.
What are the key properties of 5-(2-methyloct-7-yn-2-yl)-2-[(1R,2S,5S)-4,6,6-trimethyl-2-bicyclo[3.1.1]hept-3-enyl]benzene-1,3-diol?
5-(2-methyloct-7-yn-2-yl)-2-[(1R,2S,5S)-4,6,6-trimethyl-2-bicyclo[3.1.1]hept-3-enyl]benzene-1,3-diol has a molecular weight of 366.55 g/mol, XLogP of 6.27, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methyloct-7-yn-2-yl)-2-[(1R,2S,5S)-4,6,6-trimethyl-2-bicyclo[3.1.1]hept-3-enyl]benzene-1,3-diol is sourced from PubChem (CID 10215681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).