(2R,3S,4S,5R,6R)-2-ethyl-3,4,5-trimethyl-6-[4-methyl-3-[(4-methylphenyl)methyl]phenyl]oxane

C25H34O — CID 59073453

IUPAC(2R,3S,4S,5R,6R)-2-ethyl-3,4,5-trimethyl-6-[4-methyl-3-[(4-methylphenyl)methyl]phenyl]oxane
SMILESCC[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(C)cc3)c2)[C@H](C)[C@@H](C)[C@@H]1C
InChIInChI=1S/C25H34O/c1-7-24-19(5)18(4)20(6)25(26-24)22-13-10-17(3)23(15-22)14-21-11-8-16(2)9-12-21/h8-13,15,18-20,24-25H,7,14H2,1-6H3/t18-,19-,20+,24+,25+/m0/s1
InChIKeyRZMYIOOYQHIJJA-TVCRXJPTSA-N
MW350.55 g/mol
LogP6.65
Rot. Bonds4

About (2R,3S,4S,5R,6R)-2-ethyl-3,4,5-trimethyl-6-[4-methyl-3-[(4-methylphenyl)methyl]phenyl]oxane

(2R,3S,4S,5R,6R)-2-ethyl-3,4,5-trimethyl-6-[4-methyl-3-[(4-methylphenyl)methyl]phenyl]oxane (PubChem CID 59073453) has the molecular formula C25H34O and a molecular weight of 350.55 g/mol. Its IUPAC name is (2R,3S,4S,5R,6R)-2-ethyl-3,4,5-trimethyl-6-[4-methyl-3-[(4-methylphenyl)methyl]phenyl]oxane.

Molecular Properties

Compound Name(2R,3S,4S,5R,6R)-2-ethyl-3,4,5-trimethyl-6-[4-methyl-3-[(4-methylphenyl)methyl]phenyl]oxane
PubChem CID59073453
Molecular FormulaC25H34O
Molecular Weight350.55 g/mol
Exact Mass350.26
IUPAC Name(2R,3S,4S,5R,6R)-2-ethyl-3,4,5-trimethyl-6-[4-methyl-3-[(4-methylphenyl)methyl]phenyl]oxane
SMILESCC[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(C)cc3)c2)[C@H](C)[C@@H](C)[C@@H]1C
InChIInChI=1S/C25H34O/c1-7-24-19(5)18(4)20(6)25(26-24)22-13-10-17(3)23(15-22)14-21-11-8-16(2)9-12-21/h8-13,15,18-20,24-25H,7,14H2,1-6H3/t18-,19-,20+,24+,25+/m0/s1
InChIKeyRZMYIOOYQHIJJA-TVCRXJPTSA-N
XLogP6.65
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.55
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6R)-2-ethyl-3,4,5-trimethyl-6-[4-methyl-3-[(4-methylphenyl)methyl]phenyl]oxane?
The IUPAC name of (2R,3S,4S,5R,6R)-2-ethyl-3,4,5-trimethyl-6-[4-methyl-3-[(4-methylphenyl)methyl]phenyl]oxane (CID 59073453) is (2R,3S,4S,5R,6R)-2-ethyl-3,4,5-trimethyl-6-[4-methyl-3-[(4-methylphenyl)methyl]phenyl]oxane.
What is the SMILES notation for (2R,3S,4S,5R,6R)-2-ethyl-3,4,5-trimethyl-6-[4-methyl-3-[(4-methylphenyl)methyl]phenyl]oxane?
The canonical SMILES for (2R,3S,4S,5R,6R)-2-ethyl-3,4,5-trimethyl-6-[4-methyl-3-[(4-methylphenyl)methyl]phenyl]oxane is CC[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(C)cc3)c2)[C@H](C)[C@@H](C)[C@@H]1C.
What is the InChIKey of (2R,3S,4S,5R,6R)-2-ethyl-3,4,5-trimethyl-6-[4-methyl-3-[(4-methylphenyl)methyl]phenyl]oxane?
The InChIKey is RZMYIOOYQHIJJA-TVCRXJPTSA-N. The full InChI is InChI=1S/C25H34O/c1-7-24-19(5)18(4)20(6)25(26-24)22-13-10-17(3)23(15-22)14-21-11-8-16(2)9-12-21/h8-13,15,18-20,24-25H,7,14H2,1-6H3/t18-,19-,20+,24+,25+/m0/s1.
What are the key properties of (2R,3S,4S,5R,6R)-2-ethyl-3,4,5-trimethyl-6-[4-methyl-3-[(4-methylphenyl)methyl]phenyl]oxane?
(2R,3S,4S,5R,6R)-2-ethyl-3,4,5-trimethyl-6-[4-methyl-3-[(4-methylphenyl)methyl]phenyl]oxane has a molecular weight of 350.55 g/mol, XLogP of 6.65, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R,6R)-2-ethyl-3,4,5-trimethyl-6-[4-methyl-3-[(4-methylphenyl)methyl]phenyl]oxane is sourced from PubChem (CID 59073453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).