[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] hydrogen sulfate;pyridine

C26H35NO5S — CID 175947450

IUPAC[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] hydrogen sulfate;pyridine
SMILESC=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1OS(=O)(=O)O.c1ccncc1
InChIInChI=1S/C21H30O5S.C5H5N/c1-5-6-7-8-16-12-19(22)21(20(13-16)26-27(23,24)25)18-11-15(4)9-10-17(18)14(2)3;1-2-4-6-5-3-1/h11-13,17-18,22H,2,5-10H2,1,3-4H3,(H,23,24,25);1-5H/t17-,18+;/m0./s1
InChIKeyDEPWZXYYNAOPIF-CJRXIRLBSA-N
MW473.64 g/mol
LogP6.40
Rot. Bonds8

About [3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] hydrogen sulfate;pyridine

[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] hydrogen sulfate;pyridine (PubChem CID 175947450) has the molecular formula C26H35NO5S and a molecular weight of 473.64 g/mol. Its IUPAC name is [3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] hydrogen sulfate;pyridine.

Molecular Properties

Compound Name[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] hydrogen sulfate;pyridine
PubChem CID175947450
Molecular FormulaC26H35NO5S
Molecular Weight473.64 g/mol
Exact Mass473.22
IUPAC Name[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] hydrogen sulfate;pyridine
SMILESC=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1OS(=O)(=O)O.c1ccncc1
InChIInChI=1S/C21H30O5S.C5H5N/c1-5-6-7-8-16-12-19(22)21(20(13-16)26-27(23,24)25)18-11-15(4)9-10-17(18)14(2)3;1-2-4-6-5-3-1/h11-13,17-18,22H,2,5-10H2,1,3-4H3,(H,23,24,25);1-5H/t17-,18+;/m0./s1
InChIKeyDEPWZXYYNAOPIF-CJRXIRLBSA-N
XLogP6.40
TPSA96.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.64
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

sodium [3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] sulfate
CID 175947452
3-(hydroxymethoxy)-2-[(1S,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenol
CID 165154320
2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentyl-3-phenoxyphenol
CID 134535502
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-hydroxy-2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]ethylcarbamic acid
CID 69189934
4-[3-hydroxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenoxy]-4-oxobutanoic acid
CID 165154282
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-[methoxy(methyl)phosphoryl]oxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenol
CID 155575587
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
5-hexyl-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol;[4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3,5-bis(trimethylsilyloxy)phenyl] trifluoromethanesulfonate
CID 164980657
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
[3-hydroxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] 2-hydroxypropanoate
CID 75603237

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] hydrogen sulfate;pyridine?
The IUPAC name of [3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] hydrogen sulfate;pyridine (CID 175947450) is [3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] hydrogen sulfate;pyridine.
What is the SMILES notation for [3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] hydrogen sulfate;pyridine?
The canonical SMILES for [3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] hydrogen sulfate;pyridine is C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1OS(=O)(=O)O.c1ccncc1.
What is the InChIKey of [3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] hydrogen sulfate;pyridine?
The InChIKey is DEPWZXYYNAOPIF-CJRXIRLBSA-N. The full InChI is InChI=1S/C21H30O5S.C5H5N/c1-5-6-7-8-16-12-19(22)21(20(13-16)26-27(23,24)25)18-11-15(4)9-10-17(18)14(2)3;1-2-4-6-5-3-1/h11-13,17-18,22H,2,5-10H2,1,3-4H3,(H,23,24,25);1-5H/t17-,18+;/m0./s1.
What are the key properties of [3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] hydrogen sulfate;pyridine?
[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] hydrogen sulfate;pyridine has a molecular weight of 473.64 g/mol, XLogP of 6.40, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] hydrogen sulfate;pyridine is sourced from PubChem (CID 175947450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).