methyl (2R,3R,6R)-8-(2,2-dimethyl-6-methylidenecyclohexyl)-6-hydroxy-2,6-dimethyl-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyoctanoate

C30H43F3O6 — CID 46939597

IUPACmethyl (2R,3R,6R)-8-(2,2-dimethyl-6-methylidenecyclohexyl)-6-hydroxy-2,6-dimethyl-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyoctanoate
SMILESC=C1CCCC(C)(C)C1CC[C@@](C)(O)CC[C@@H](OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F)[C@@H](C)C(=O)OC
InChIInChI=1S/C30H43F3O6/c1-20-12-11-17-27(3,4)23(20)15-18-28(5,36)19-16-24(21(2)25(34)37-6)39-26(35)29(38-7,30(31,32)33)22-13-9-8-10-14-22/h8-10,13-14,21,23-24,36H,1,11-12,15-19H2,2-7H3/t21-,23?,24-,28-,29-/m1/s1
InChIKeyLQXPNUDJOUZXCK-RVAPTZJLSA-N
MW556.66 g/mol
LogP6.51
Rot. Bonds12

About methyl (2R,3R,6R)-8-(2,2-dimethyl-6-methylidenecyclohexyl)-6-hydroxy-2,6-dimethyl-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyoctanoate

methyl (2R,3R,6R)-8-(2,2-dimethyl-6-methylidenecyclohexyl)-6-hydroxy-2,6-dimethyl-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyoctanoate (PubChem CID 46939597) has the molecular formula C30H43F3O6 and a molecular weight of 556.66 g/mol. Its IUPAC name is methyl (2R,3R,6R)-8-(2,2-dimethyl-6-methylidenecyclohexyl)-6-hydroxy-2,6-dimethyl-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyoctanoate.

Molecular Properties

Compound Namemethyl (2R,3R,6R)-8-(2,2-dimethyl-6-methylidenecyclohexyl)-6-hydroxy-2,6-dimethyl-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyoctanoate
PubChem CID46939597
Molecular FormulaC30H43F3O6
Molecular Weight556.66 g/mol
Exact Mass556.30
IUPAC Namemethyl (2R,3R,6R)-8-(2,2-dimethyl-6-methylidenecyclohexyl)-6-hydroxy-2,6-dimethyl-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyoctanoate
SMILESC=C1CCCC(C)(C)C1CC[C@@](C)(O)CC[C@@H](OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F)[C@@H](C)C(=O)OC
InChIInChI=1S/C30H43F3O6/c1-20-12-11-17-27(3,4)23(20)15-18-28(5,36)19-16-24(21(2)25(34)37-6)39-26(35)29(38-7,30(31,32)33)22-13-9-8-10-14-22/h8-10,13-14,21,23-24,36H,1,11-12,15-19H2,2-7H3/t21-,23?,24-,28-,29-/m1/s1
InChIKeyLQXPNUDJOUZXCK-RVAPTZJLSA-N
XLogP6.51
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.66
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (2R,3R,6R)-8-(2,2-dimethyl-6-methylidenecyclohexyl)-6-hydroxy-2,6-dimethyl-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyoctanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R,6R)-8-(2,2-dimethyl-6-methylidenecyclohexyl)-6-hydroxy-2,6-dimethyl-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyoctanoate?
The IUPAC name of methyl (2R,3R,6R)-8-(2,2-dimethyl-6-methylidenecyclohexyl)-6-hydroxy-2,6-dimethyl-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyoctanoate (CID 46939597) is methyl (2R,3R,6R)-8-(2,2-dimethyl-6-methylidenecyclohexyl)-6-hydroxy-2,6-dimethyl-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyoctanoate.
What is the SMILES notation for methyl (2R,3R,6R)-8-(2,2-dimethyl-6-methylidenecyclohexyl)-6-hydroxy-2,6-dimethyl-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyoctanoate?
The canonical SMILES for methyl (2R,3R,6R)-8-(2,2-dimethyl-6-methylidenecyclohexyl)-6-hydroxy-2,6-dimethyl-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyoctanoate is C=C1CCCC(C)(C)C1CC[C@@](C)(O)CC[C@@H](OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F)[C@@H](C)C(=O)OC.
What is the InChIKey of methyl (2R,3R,6R)-8-(2,2-dimethyl-6-methylidenecyclohexyl)-6-hydroxy-2,6-dimethyl-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyoctanoate?
The InChIKey is LQXPNUDJOUZXCK-RVAPTZJLSA-N. The full InChI is InChI=1S/C30H43F3O6/c1-20-12-11-17-27(3,4)23(20)15-18-28(5,36)19-16-24(21(2)25(34)37-6)39-26(35)29(38-7,30(31,32)33)22-13-9-8-10-14-22/h8-10,13-14,21,23-24,36H,1,11-12,15-19H2,2-7H3/t21-,23?,24-,28-,29-/m1/s1.
What are the key properties of methyl (2R,3R,6R)-8-(2,2-dimethyl-6-methylidenecyclohexyl)-6-hydroxy-2,6-dimethyl-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyoctanoate?
methyl (2R,3R,6R)-8-(2,2-dimethyl-6-methylidenecyclohexyl)-6-hydroxy-2,6-dimethyl-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyoctanoate has a molecular weight of 556.66 g/mol, XLogP of 6.51, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R,6R)-8-(2,2-dimethyl-6-methylidenecyclohexyl)-6-hydroxy-2,6-dimethyl-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyoctanoate is sourced from PubChem (CID 46939597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).