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

C42H66O4 — CID 172869952

IUPAC4-[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
SMILESCCCCCc1cc(O)c([C@@H]2C[C@H](C)CC[C@H]2C(C)C)c(O)c1-c1c(CCCCC)cc(O)c([C@@H]2C[C@H](C)CC[C@H]2C(C)C)c1O
InChIInChI=1S/C42H66O4/c1-9-11-13-15-29-23-35(43)39(33-21-27(7)17-19-31(33)25(3)4)41(45)37(29)38-30(16-14-12-10-2)24-36(44)40(42(38)46)34-22-28(8)18-20-32(34)26(5)6/h23-28,31-34,43-46H,9-22H2,1-8H3/t27-,28-,31+,32+,33-,34-/m1/s1
InChIKeyZJYKVXPZSLZYTO-JNBMXARQSA-N
MW634.99 g/mol
LogP11.99
Rot. Bonds13

About 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

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 (PubChem CID 172869952) has the molecular formula C42H66O4 and a molecular weight of 634.99 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID172869952
Molecular FormulaC42H66O4
Molecular Weight634.99 g/mol
Exact Mass634.50
IUPAC Name4-[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
SMILESCCCCCc1cc(O)c([C@@H]2C[C@H](C)CC[C@H]2C(C)C)c(O)c1-c1c(CCCCC)cc(O)c([C@@H]2C[C@H](C)CC[C@H]2C(C)C)c1O
InChIInChI=1S/C42H66O4/c1-9-11-13-15-29-23-35(43)39(33-21-27(7)17-19-31(33)25(3)4)41(45)37(29)38-30(16-14-12-10-2)24-36(44)40(42(38)46)34-22-28(8)18-20-32(34)26(5)6/h23-28,31-34,43-46H,9-22H2,1-8H3/t27-,28-,31+,32+,33-,34-/m1/s1
InChIKeyZJYKVXPZSLZYTO-JNBMXARQSA-N
XLogP11.99
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.99
LogP ≤ 511.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

4-iodo-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-5-pentylbenzene-1,3-diol
CID 170456936
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
(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
1-(chloromethyl)-3,4-bis(5-methyl-2-propan-2-ylcyclohexyl)-2-octadecylbenzene
CID 22142101
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
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
methane;2-(5-methyl-2-prop-1-en-2-ylcyclohexyl)-5-pentylbenzene-1,3-diol
CID 162009932

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCc1cc(O)c([C@@H]2C[C@H](C)CC[C@H]2C(C)C)c(O)c1-c1c(CCCCC)cc(O)c([C@@H]2C[C@H](C)CC[C@H]2C(C)C)c1O.
What is the InChIKey of 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?
The InChIKey is ZJYKVXPZSLZYTO-JNBMXARQSA-N. The full InChI is InChI=1S/C42H66O4/c1-9-11-13-15-29-23-35(43)39(33-21-27(7)17-19-31(33)25(3)4)41(45)37(29)38-30(16-14-12-10-2)24-36(44)40(42(38)46)34-22-28(8)18-20-32(34)26(5)6/h23-28,31-34,43-46H,9-22H2,1-8H3/t27-,28-,31+,32+,33-,34-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 634.99 g/mol, XLogP of 11.99, 13 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 172869952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).