(6S)-2-methyl-3-(3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetracontyl)-6,7-dihydronaphthalene-1,4,6-triol

C66H122O3 — CID 133053989

IUPAC(6S)-2-methyl-3-(3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetracontyl)-6,7-dihydronaphthalene-1,4,6-triol
SMILESCc1c(CCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)C)c(O)c2c(c1O)=CC[C@H](O)C=2
InChIInChI=1S/C66H122O3/c1-49(2)24-14-25-50(3)26-15-27-51(4)28-16-29-52(5)30-17-31-53(6)32-18-33-54(7)34-19-35-55(8)36-20-37-56(9)38-21-39-57(10)40-22-41-58(11)42-23-43-59(12)44-46-62-60(13)65(68)63-47-45-61(67)48-64(63)66(62)69/h47-59,61,67-69H,14-46H2,1-13H3/t50?,51?,52?,53?,54?,55?,56?,57?,58?,59?,61-/m0/s1
InChIKeyIKPXSAYGBVBULA-MDVRRKKTSA-N
MW963.70 g/mol
LogP19.38
Rot. Bonds43

About (6S)-2-methyl-3-(3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetracontyl)-6,7-dihydronaphthalene-1,4,6-triol

(6S)-2-methyl-3-(3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetracontyl)-6,7-dihydronaphthalene-1,4,6-triol (PubChem CID 133053989) has the molecular formula C66H122O3 and a molecular weight of 963.70 g/mol. Its IUPAC name is (6S)-2-methyl-3-(3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetracontyl)-6,7-dihydronaphthalene-1,4,6-triol.

Molecular Properties

Compound Name(6S)-2-methyl-3-(3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetracontyl)-6,7-dihydronaphthalene-1,4,6-triol
PubChem CID133053989
Molecular FormulaC66H122O3
Molecular Weight963.70 g/mol
Exact Mass962.94
IUPAC Name(6S)-2-methyl-3-(3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetracontyl)-6,7-dihydronaphthalene-1,4,6-triol
SMILESCc1c(CCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)C)c(O)c2c(c1O)=CC[C@H](O)C=2
InChIInChI=1S/C66H122O3/c1-49(2)24-14-25-50(3)26-15-27-51(4)28-16-29-52(5)30-17-31-53(6)32-18-33-54(7)34-19-35-55(8)36-20-37-56(9)38-21-39-57(10)40-22-41-58(11)42-23-43-59(12)44-46-62-60(13)65(68)63-47-45-61(67)48-64(63)66(62)69/h47-59,61,67-69H,14-46H2,1-13H3/t50?,51?,52?,53?,54?,55?,56?,57?,58?,59?,61-/m0/s1
InChIKeyIKPXSAYGBVBULA-MDVRRKKTSA-N
XLogP19.38
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds43
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500963.70
LogP ≤ 519.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6S)-2-methyl-3-(3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetracontyl)-6,7-dihydronaphthalene-1,4,6-triol?
The IUPAC name of (6S)-2-methyl-3-(3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetracontyl)-6,7-dihydronaphthalene-1,4,6-triol (CID 133053989) is (6S)-2-methyl-3-(3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetracontyl)-6,7-dihydronaphthalene-1,4,6-triol.
What is the SMILES notation for (6S)-2-methyl-3-(3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetracontyl)-6,7-dihydronaphthalene-1,4,6-triol?
The canonical SMILES for (6S)-2-methyl-3-(3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetracontyl)-6,7-dihydronaphthalene-1,4,6-triol is Cc1c(CCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)C)c(O)c2c(c1O)=CC[C@H](O)C=2.
What is the InChIKey of (6S)-2-methyl-3-(3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetracontyl)-6,7-dihydronaphthalene-1,4,6-triol?
The InChIKey is IKPXSAYGBVBULA-MDVRRKKTSA-N. The full InChI is InChI=1S/C66H122O3/c1-49(2)24-14-25-50(3)26-15-27-51(4)28-16-29-52(5)30-17-31-53(6)32-18-33-54(7)34-19-35-55(8)36-20-37-56(9)38-21-39-57(10)40-22-41-58(11)42-23-43-59(12)44-46-62-60(13)65(68)63-47-45-61(67)48-64(63)66(62)69/h47-59,61,67-69H,14-46H2,1-13H3/t50?,51?,52?,53?,54?,55?,56?,57?,58?,59?,61-/m0/s1.
What are the key properties of (6S)-2-methyl-3-(3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetracontyl)-6,7-dihydronaphthalene-1,4,6-triol?
(6S)-2-methyl-3-(3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetracontyl)-6,7-dihydronaphthalene-1,4,6-triol has a molecular weight of 963.70 g/mol, XLogP of 19.38, 43 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-methyl-3-(3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetracontyl)-6,7-dihydronaphthalene-1,4,6-triol is sourced from PubChem (CID 133053989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).