2-[(1R,7S)-5-(3-tert-butyl-2-hydroxy-5-methylphenyl)-8-tricyclo[5.2.1.02,6]decanyl]-6-[(1S,7R)-9-(3-tert-butyl-2-hydroxy-5-methylphenyl)-3-tricyclo[5.2.1.02,6]decanyl]-4-methylphenol

C49H64O3 — CID 59739639

IUPAC2-[(1R,7S)-5-(3-tert-butyl-2-hydroxy-5-methylphenyl)-8-tricyclo[5.2.1.02,6]decanyl]-6-[(1S,7R)-9-(3-tert-butyl-2-hydroxy-5-methylphenyl)-3-tricyclo[5.2.1.02,6]decanyl]-4-methylphenol
SMILESCc1cc(C2CCC3C2[C@@H]2C[C@@H]3CC2c2cc(C)cc(C(C)(C)C)c2O)c(O)c(C2C[C@H]3C[C@H]2C2C(c4cc(C)cc(C(C)(C)C)c4O)CCC23)c1
InChIInChI=1S/C49H64O3/c1-24-14-37(31-12-10-29-28-21-34(36(23-28)43(29)31)40-17-26(3)19-42(47(40)52)49(7,8)9)45(50)39(15-24)33-20-27-22-35(33)44-30(27)11-13-32(44)38-16-25(2)18-41(46(38)51)48(4,5)6/h14-19,27-36,43-44,50-52H,10-13,20-23H2,1-9H3/t27-,28-,29?,30?,31?,32?,33?,34?,35+,36+,43?,44?/m0/s1
InChIKeyGGSFWJRIHZHESY-UFNZFUOZSA-N
MW701.05 g/mol
LogP12.19
Rot. Bonds4

About 2-[(1R,7S)-5-(3-tert-butyl-2-hydroxy-5-methylphenyl)-8-tricyclo[5.2.1.02,6]decanyl]-6-[(1S,7R)-9-(3-tert-butyl-2-hydroxy-5-methylphenyl)-3-tricyclo[5.2.1.02,6]decanyl]-4-methylphenol

2-[(1R,7S)-5-(3-tert-butyl-2-hydroxy-5-methylphenyl)-8-tricyclo[5.2.1.02,6]decanyl]-6-[(1S,7R)-9-(3-tert-butyl-2-hydroxy-5-methylphenyl)-3-tricyclo[5.2.1.02,6]decanyl]-4-methylphenol (PubChem CID 59739639) has the molecular formula C49H64O3 and a molecular weight of 701.05 g/mol. Its IUPAC name is 2-[(1R,7S)-5-(3-tert-butyl-2-hydroxy-5-methylphenyl)-8-tricyclo[5.2.1.02,6]decanyl]-6-[(1S,7R)-9-(3-tert-butyl-2-hydroxy-5-methylphenyl)-3-tricyclo[5.2.1.02,6]decanyl]-4-methylphenol.

Molecular Properties

Compound Name2-[(1R,7S)-5-(3-tert-butyl-2-hydroxy-5-methylphenyl)-8-tricyclo[5.2.1.02,6]decanyl]-6-[(1S,7R)-9-(3-tert-butyl-2-hydroxy-5-methylphenyl)-3-tricyclo[5.2.1.02,6]decanyl]-4-methylphenol
PubChem CID59739639
Molecular FormulaC49H64O3
Molecular Weight701.05 g/mol
Exact Mass700.49
IUPAC Name2-[(1R,7S)-5-(3-tert-butyl-2-hydroxy-5-methylphenyl)-8-tricyclo[5.2.1.02,6]decanyl]-6-[(1S,7R)-9-(3-tert-butyl-2-hydroxy-5-methylphenyl)-3-tricyclo[5.2.1.02,6]decanyl]-4-methylphenol
SMILESCc1cc(C2CCC3C2[C@@H]2C[C@@H]3CC2c2cc(C)cc(C(C)(C)C)c2O)c(O)c(C2C[C@H]3C[C@H]2C2C(c4cc(C)cc(C(C)(C)C)c4O)CCC23)c1
InChIInChI=1S/C49H64O3/c1-24-14-37(31-12-10-29-28-21-34(36(23-28)43(29)31)40-17-26(3)19-42(47(40)52)49(7,8)9)45(50)39(15-24)33-20-27-22-35(33)44-30(27)11-13-32(44)38-16-25(2)18-41(46(38)51)48(4,5)6/h14-19,27-36,43-44,50-52H,10-13,20-23H2,1-9H3/t27-,28-,29?,30?,31?,32?,33?,34?,35+,36+,43?,44?/m0/s1
InChIKeyGGSFWJRIHZHESY-UFNZFUOZSA-N
XLogP12.19
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.05
LogP ≤ 512.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-[(1R,7S)-5-(3-tert-butyl-2-hydroxy-5-methylphenyl)-8-tricyclo[5.2.1.02,6]decanyl]-6-[(1S,7R)-9-(3-tert-butyl-2-hydroxy-5-methylphenyl)-3-tricyclo[5.2.1.02,6]decanyl]-4-methylphenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,7S)-5-(3-tert-butyl-2-hydroxy-5-methylphenyl)-8-tricyclo[5.2.1.02,6]decanyl]-6-[(1S,7R)-9-(3-tert-butyl-2-hydroxy-5-methylphenyl)-3-tricyclo[5.2.1.02,6]decanyl]-4-methylphenol?
The IUPAC name of 2-[(1R,7S)-5-(3-tert-butyl-2-hydroxy-5-methylphenyl)-8-tricyclo[5.2.1.02,6]decanyl]-6-[(1S,7R)-9-(3-tert-butyl-2-hydroxy-5-methylphenyl)-3-tricyclo[5.2.1.02,6]decanyl]-4-methylphenol (CID 59739639) is 2-[(1R,7S)-5-(3-tert-butyl-2-hydroxy-5-methylphenyl)-8-tricyclo[5.2.1.02,6]decanyl]-6-[(1S,7R)-9-(3-tert-butyl-2-hydroxy-5-methylphenyl)-3-tricyclo[5.2.1.02,6]decanyl]-4-methylphenol.
What is the SMILES notation for 2-[(1R,7S)-5-(3-tert-butyl-2-hydroxy-5-methylphenyl)-8-tricyclo[5.2.1.02,6]decanyl]-6-[(1S,7R)-9-(3-tert-butyl-2-hydroxy-5-methylphenyl)-3-tricyclo[5.2.1.02,6]decanyl]-4-methylphenol?
The canonical SMILES for 2-[(1R,7S)-5-(3-tert-butyl-2-hydroxy-5-methylphenyl)-8-tricyclo[5.2.1.02,6]decanyl]-6-[(1S,7R)-9-(3-tert-butyl-2-hydroxy-5-methylphenyl)-3-tricyclo[5.2.1.02,6]decanyl]-4-methylphenol is Cc1cc(C2CCC3C2[C@@H]2C[C@@H]3CC2c2cc(C)cc(C(C)(C)C)c2O)c(O)c(C2C[C@H]3C[C@H]2C2C(c4cc(C)cc(C(C)(C)C)c4O)CCC23)c1.
What is the InChIKey of 2-[(1R,7S)-5-(3-tert-butyl-2-hydroxy-5-methylphenyl)-8-tricyclo[5.2.1.02,6]decanyl]-6-[(1S,7R)-9-(3-tert-butyl-2-hydroxy-5-methylphenyl)-3-tricyclo[5.2.1.02,6]decanyl]-4-methylphenol?
The InChIKey is GGSFWJRIHZHESY-UFNZFUOZSA-N. The full InChI is InChI=1S/C49H64O3/c1-24-14-37(31-12-10-29-28-21-34(36(23-28)43(29)31)40-17-26(3)19-42(47(40)52)49(7,8)9)45(50)39(15-24)33-20-27-22-35(33)44-30(27)11-13-32(44)38-16-25(2)18-41(46(38)51)48(4,5)6/h14-19,27-36,43-44,50-52H,10-13,20-23H2,1-9H3/t27-,28-,29?,30?,31?,32?,33?,34?,35+,36+,43?,44?/m0/s1.
What are the key properties of 2-[(1R,7S)-5-(3-tert-butyl-2-hydroxy-5-methylphenyl)-8-tricyclo[5.2.1.02,6]decanyl]-6-[(1S,7R)-9-(3-tert-butyl-2-hydroxy-5-methylphenyl)-3-tricyclo[5.2.1.02,6]decanyl]-4-methylphenol?
2-[(1R,7S)-5-(3-tert-butyl-2-hydroxy-5-methylphenyl)-8-tricyclo[5.2.1.02,6]decanyl]-6-[(1S,7R)-9-(3-tert-butyl-2-hydroxy-5-methylphenyl)-3-tricyclo[5.2.1.02,6]decanyl]-4-methylphenol has a molecular weight of 701.05 g/mol, XLogP of 12.19, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,7S)-5-(3-tert-butyl-2-hydroxy-5-methylphenyl)-8-tricyclo[5.2.1.02,6]decanyl]-6-[(1S,7R)-9-(3-tert-butyl-2-hydroxy-5-methylphenyl)-3-tricyclo[5.2.1.02,6]decanyl]-4-methylphenol is sourced from PubChem (CID 59739639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).