4-iodo-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-5-pentylbenzene-1,3-diol

C21H33IO2 — CID 170456936

IUPAC4-iodo-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-5-pentylbenzene-1,3-diol
SMILESCCCCCc1cc(O)c([C@@H]2C[C@H](C)CC[C@H]2C(C)C)c(O)c1I
InChIInChI=1S/C21H33IO2/c1-5-6-7-8-15-12-18(23)19(21(24)20(15)22)17-11-14(4)9-10-16(17)13(2)3/h12-14,16-17,23-24H,5-11H2,1-4H3/t14-,16+,17-/m1/s1
InChIKeyWQLPEZJCNNDNQY-HYVNUMGLSA-N
MW444.40 g/mol
LogP6.61
Rot. Bonds6

About 4-iodo-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-5-pentylbenzene-1,3-diol

4-iodo-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-5-pentylbenzene-1,3-diol (PubChem CID 170456936) has the molecular formula C21H33IO2 and a molecular weight of 444.40 g/mol. Its IUPAC name is 4-iodo-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-5-pentylbenzene-1,3-diol.

Molecular Properties

Compound Name4-iodo-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-5-pentylbenzene-1,3-diol
PubChem CID170456936
Molecular FormulaC21H33IO2
Molecular Weight444.40 g/mol
Exact Mass444.15
IUPAC Name4-iodo-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-5-pentylbenzene-1,3-diol
SMILESCCCCCc1cc(O)c([C@@H]2C[C@H](C)CC[C@H]2C(C)C)c(O)c1I
InChIInChI=1S/C21H33IO2/c1-5-6-7-8-15-12-18(23)19(21(24)20(15)22)17-11-14(4)9-10-16(17)13(2)3/h12-14,16-17,23-24H,5-11H2,1-4H3/t14-,16+,17-/m1/s1
InChIKeyWQLPEZJCNNDNQY-HYVNUMGLSA-N
XLogP6.61
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.40
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[2,4-dihydroxy-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-6-pentylphenyl]-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-5-pentylbenzene-1,3-diol
CID 172869952
1,3-dimethoxy-2-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]-5-pentylbenzene
CID 170456930
4-fluoro-2-[2-(2-hydroxypropan-2-yl)-5-methylcyclohexyl]-5-pentylbenzene-1,3-diol
CID 176836094
5-butyl-2-[(1R,2S)-4-methyl-2-propan-2-ylcyclopentyl]benzene-1,3-diol
CID 168900277
2-(5-methyl-2-propan-2-ylcyclohexyl)-5-(3,3,3-trifluoropropyl)benzene-1,3-diol
CID 171490572
1-(chloromethyl)-3,4-bis(5-methyl-2-propan-2-ylcyclohexyl)-2-octadecylbenzene
CID 22142101
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[3-hydroxy-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-5-pentylphenoxy]oxane-3,4,5-triol
CID 172869068
2-(4-fluoro-5-methyl-2-propan-2-ylcyclohexyl)-5-pentylbenzene-1,3-diol
CID 171490597
3-hydroxy-2-[(1R,2S)-5-methyl-2-propan-2-ylcyclohexyl]-5-pentylcyclohexa-2,5-diene-1,4-dione
CID 11267579
4-iodo-2-[(1R,5R)-3-methyl-5-prop-1-en-2-ylcyclopent-2-en-1-yl]-5-pentylbenzene-1,3-diol
CID 168900336
2-O-[(6aR,9R,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-yl] 1-O-[3-hydroxy-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-5-pentylphenyl] oxalate
CID 172870025
2-O-[(6aR,9S,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-yl] 1-O-[3-hydroxy-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-5-pentylphenyl] oxalate
CID 172870027

Frequently Asked Questions

What is the IUPAC name of 4-iodo-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-5-pentylbenzene-1,3-diol?
The IUPAC name of 4-iodo-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-5-pentylbenzene-1,3-diol (CID 170456936) is 4-iodo-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-5-pentylbenzene-1,3-diol.
What is the SMILES notation for 4-iodo-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-5-pentylbenzene-1,3-diol?
The canonical SMILES for 4-iodo-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-5-pentylbenzene-1,3-diol is CCCCCc1cc(O)c([C@@H]2C[C@H](C)CC[C@H]2C(C)C)c(O)c1I.
What is the InChIKey of 4-iodo-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-5-pentylbenzene-1,3-diol?
The InChIKey is WQLPEZJCNNDNQY-HYVNUMGLSA-N. The full InChI is InChI=1S/C21H33IO2/c1-5-6-7-8-15-12-18(23)19(21(24)20(15)22)17-11-14(4)9-10-16(17)13(2)3/h12-14,16-17,23-24H,5-11H2,1-4H3/t14-,16+,17-/m1/s1.
What are the key properties of 4-iodo-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-5-pentylbenzene-1,3-diol?
4-iodo-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-5-pentylbenzene-1,3-diol has a molecular weight of 444.40 g/mol, XLogP of 6.61, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-5-pentylbenzene-1,3-diol is sourced from PubChem (CID 170456936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).