3-(hydroxymethoxy)-2-[(1S,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenol

C22H32O3 — CID 165154320

IUPAC3-(hydroxymethoxy)-2-[(1S,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenol
SMILESC=C(C)[C@H]1CCC(C)=C[C@@H]1c1c(O)cc(CCCCC)cc1OCO
InChIInChI=1S/C22H32O3/c1-5-6-7-8-17-12-20(24)22(21(13-17)25-14-23)19-11-16(4)9-10-18(19)15(2)3/h11-13,18-19,23-24H,2,5-10,14H2,1,3-4H3/t18-,19+/m1/s1
InChIKeyPYGWQCSAVYJNPK-MOPGFXCFSA-N
MW344.50 g/mol
LogP5.47
Rot. Bonds8

About 3-(hydroxymethoxy)-2-[(1S,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenol

3-(hydroxymethoxy)-2-[(1S,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenol (PubChem CID 165154320) has the molecular formula C22H32O3 and a molecular weight of 344.50 g/mol. Its IUPAC name is 3-(hydroxymethoxy)-2-[(1S,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenol.

Molecular Properties

Compound Name3-(hydroxymethoxy)-2-[(1S,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenol
PubChem CID165154320
Molecular FormulaC22H32O3
Molecular Weight344.50 g/mol
Exact Mass344.24
IUPAC Name3-(hydroxymethoxy)-2-[(1S,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenol
SMILESC=C(C)[C@H]1CCC(C)=C[C@@H]1c1c(O)cc(CCCCC)cc1OCO
InChIInChI=1S/C22H32O3/c1-5-6-7-8-17-12-20(24)22(21(13-17)25-14-23)19-11-16(4)9-10-18(19)15(2)3/h11-13,18-19,23-24H,2,5-10,14H2,1,3-4H3/t18-,19+/m1/s1
InChIKeyPYGWQCSAVYJNPK-MOPGFXCFSA-N
XLogP5.47
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.50
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

azanide;dichloroplatinum(2+);bis(3-(hydroxymethoxy)-2-[(1S,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenol)
CID 165154319
3-[2-[2-[2-[2-[2-[2-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenol
CID 172914300
2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentyl-3-phenoxyphenol
CID 134535502
2-[3-hydroxy-2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]ethylcarbamic acid
CID 69189934
azanide;dichloroplatinum(2+);bis(3-[3-hydroxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenoxy]propanoic acid)
CID 165154305
sodium [3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] sulfate
CID 175947452
3-[methoxy(methyl)phosphoryl]oxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenol
CID 155575587
[3-hydroxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] 2-hydroxypropanoate
CID 75603237
3-(1,1-difluoro-2-methylpropan-2-yl)oxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenol
CID 135226560
4-[3-hydroxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenoxy]-4-oxobutanoic acid
CID 165154282
[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] pentyl carbonate
CID 167605581
5-(4-hydroxybutyl)-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol
CID 155321288

Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethoxy)-2-[(1S,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenol?
The IUPAC name of 3-(hydroxymethoxy)-2-[(1S,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenol (CID 165154320) is 3-(hydroxymethoxy)-2-[(1S,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenol.
What is the SMILES notation for 3-(hydroxymethoxy)-2-[(1S,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenol?
The canonical SMILES for 3-(hydroxymethoxy)-2-[(1S,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenol is C=C(C)[C@H]1CCC(C)=C[C@@H]1c1c(O)cc(CCCCC)cc1OCO.
What is the InChIKey of 3-(hydroxymethoxy)-2-[(1S,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenol?
The InChIKey is PYGWQCSAVYJNPK-MOPGFXCFSA-N. The full InChI is InChI=1S/C22H32O3/c1-5-6-7-8-17-12-20(24)22(21(13-17)25-14-23)19-11-16(4)9-10-18(19)15(2)3/h11-13,18-19,23-24H,2,5-10,14H2,1,3-4H3/t18-,19+/m1/s1.
What are the key properties of 3-(hydroxymethoxy)-2-[(1S,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenol?
3-(hydroxymethoxy)-2-[(1S,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenol has a molecular weight of 344.50 g/mol, XLogP of 5.47, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethoxy)-2-[(1S,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenol is sourced from PubChem (CID 165154320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).