(2S,3S)-3-ethenyl-3,7-dimethyl-2-naphthalen-2-yloct-6-en-2-ol

C22H28O — CID 122214982

IUPAC(2S,3S)-3-ethenyl-3,7-dimethyl-2-naphthalen-2-yloct-6-en-2-ol
SMILESC=C[C@](C)(CCC=C(C)C)[C@](C)(O)c1ccc2ccccc2c1
InChIInChI=1S/C22H28O/c1-6-21(4,15-9-10-17(2)3)22(5,23)20-14-13-18-11-7-8-12-19(18)16-20/h6-8,10-14,16,23H,1,9,15H2,2-5H3/t21-,22-/m1/s1
InChIKeyBAHVSMXHRUFRBK-FGZHOGPDSA-N
MW308.47 g/mol
LogP5.99
Rot. Bonds6

About (2S,3S)-3-ethenyl-3,7-dimethyl-2-naphthalen-2-yloct-6-en-2-ol

(2S,3S)-3-ethenyl-3,7-dimethyl-2-naphthalen-2-yloct-6-en-2-ol (PubChem CID 122214982) has the molecular formula C22H28O and a molecular weight of 308.47 g/mol. Its IUPAC name is (2S,3S)-3-ethenyl-3,7-dimethyl-2-naphthalen-2-yloct-6-en-2-ol.

Molecular Properties

Compound Name(2S,3S)-3-ethenyl-3,7-dimethyl-2-naphthalen-2-yloct-6-en-2-ol
PubChem CID122214982
Molecular FormulaC22H28O
Molecular Weight308.47 g/mol
Exact Mass308.21
IUPAC Name(2S,3S)-3-ethenyl-3,7-dimethyl-2-naphthalen-2-yloct-6-en-2-ol
SMILESC=C[C@](C)(CCC=C(C)C)[C@](C)(O)c1ccc2ccccc2c1
InChIInChI=1S/C22H28O/c1-6-21(4,15-9-10-17(2)3)22(5,23)20-14-13-18-11-7-8-12-19(18)16-20/h6-8,10-14,16,23H,1,9,15H2,2-5H3/t21-,22-/m1/s1
InChIKeyBAHVSMXHRUFRBK-FGZHOGPDSA-N
XLogP5.99
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.47
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[4-[(2S,3S)-3-ethenyl-2-hydroxy-3,7-dimethyloct-6-en-2-yl]phenyl] acetate
CID 122214979
4-[(2S,3R)-3-ethenyl-2-hydroxy-3,7-dimethyloct-6-en-2-yl]benzonitrile
CID 122214987
4-ethenyl-3-ethyl-4,8-dimethylnon-7-en-3-ol
CID 10966171
1,2-bis(ethenyl)benzene;3,7-dimethylocta-1,6-dien-3-ol
CID 160961058
trinaphthalen-2-ylmethanol
CID 10573628
(2R)-2-hydroxy-2-naphthalen-2-ylpropanal
CID 122375981
1-amino-2-naphthalen-2-ylpropan-2-ol
CID 62773964
(2S)-6-methyl-2-(4-methylphenyl)hept-5-en-2-ol
CID 46845040
(1R,2S)-2-ethenyl-2,6-dimethyl-1-phenylhept-5-en-1-ol
CID 12809100
4-(dimethylamino)-2-naphthalen-2-ylbutan-2-ol
CID 85377854
2,2-difluoro-3-hydroxy-3-naphthalen-2-ylbutanoic acid
CID 62398445
(2R)-2-methyl-2-naphthalen-2-ylpent-4-enal
CID 177440072

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-ethenyl-3,7-dimethyl-2-naphthalen-2-yloct-6-en-2-ol?
The IUPAC name of (2S,3S)-3-ethenyl-3,7-dimethyl-2-naphthalen-2-yloct-6-en-2-ol (CID 122214982) is (2S,3S)-3-ethenyl-3,7-dimethyl-2-naphthalen-2-yloct-6-en-2-ol.
What is the SMILES notation for (2S,3S)-3-ethenyl-3,7-dimethyl-2-naphthalen-2-yloct-6-en-2-ol?
The canonical SMILES for (2S,3S)-3-ethenyl-3,7-dimethyl-2-naphthalen-2-yloct-6-en-2-ol is C=C[C@](C)(CCC=C(C)C)[C@](C)(O)c1ccc2ccccc2c1.
What is the InChIKey of (2S,3S)-3-ethenyl-3,7-dimethyl-2-naphthalen-2-yloct-6-en-2-ol?
The InChIKey is BAHVSMXHRUFRBK-FGZHOGPDSA-N. The full InChI is InChI=1S/C22H28O/c1-6-21(4,15-9-10-17(2)3)22(5,23)20-14-13-18-11-7-8-12-19(18)16-20/h6-8,10-14,16,23H,1,9,15H2,2-5H3/t21-,22-/m1/s1.
What are the key properties of (2S,3S)-3-ethenyl-3,7-dimethyl-2-naphthalen-2-yloct-6-en-2-ol?
(2S,3S)-3-ethenyl-3,7-dimethyl-2-naphthalen-2-yloct-6-en-2-ol has a molecular weight of 308.47 g/mol, XLogP of 5.99, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-ethenyl-3,7-dimethyl-2-naphthalen-2-yloct-6-en-2-ol is sourced from PubChem (CID 122214982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).