methyl (5S,6S)-5-benzyl-6-(hydroxymethyl)-5-(3,3,3-trifluoropropyl)-6,7,8,9-tetrahydrobenzo[7]annulene-2-carboxylate

C24H27F3O3 — CID 162591173

IUPACmethyl (5S,6S)-5-benzyl-6-(hydroxymethyl)-5-(3,3,3-trifluoropropyl)-6,7,8,9-tetrahydrobenzo[7]annulene-2-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CCC[C@H](CO)[C@]2(CCC(F)(F)F)Cc1ccccc1
InChIInChI=1S/C24H27F3O3/c1-30-22(29)19-10-11-21-18(14-19)8-5-9-20(16-28)23(21,12-13-24(25,26)27)15-17-6-3-2-4-7-17/h2-4,6-7,10-11,14,20,28H,5,8-9,12-13,15-16H2,1H3/t20-,23+/m1/s1
InChIKeySCTRORXZZDDJAI-OFNKIYASSA-N
MW420.47 g/mol
LogP5.24
Rot. Bonds6

About methyl (5S,6S)-5-benzyl-6-(hydroxymethyl)-5-(3,3,3-trifluoropropyl)-6,7,8,9-tetrahydrobenzo[7]annulene-2-carboxylate

methyl (5S,6S)-5-benzyl-6-(hydroxymethyl)-5-(3,3,3-trifluoropropyl)-6,7,8,9-tetrahydrobenzo[7]annulene-2-carboxylate (PubChem CID 162591173) has the molecular formula C24H27F3O3 and a molecular weight of 420.47 g/mol. Its IUPAC name is methyl (5S,6S)-5-benzyl-6-(hydroxymethyl)-5-(3,3,3-trifluoropropyl)-6,7,8,9-tetrahydrobenzo[7]annulene-2-carboxylate.

Molecular Properties

Compound Namemethyl (5S,6S)-5-benzyl-6-(hydroxymethyl)-5-(3,3,3-trifluoropropyl)-6,7,8,9-tetrahydrobenzo[7]annulene-2-carboxylate
PubChem CID162591173
Molecular FormulaC24H27F3O3
Molecular Weight420.47 g/mol
Exact Mass420.19
IUPAC Namemethyl (5S,6S)-5-benzyl-6-(hydroxymethyl)-5-(3,3,3-trifluoropropyl)-6,7,8,9-tetrahydrobenzo[7]annulene-2-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CCC[C@H](CO)[C@]2(CCC(F)(F)F)Cc1ccccc1
InChIInChI=1S/C24H27F3O3/c1-30-22(29)19-10-11-21-18(14-19)8-5-9-20(16-28)23(21,12-13-24(25,26)27)15-17-6-3-2-4-7-17/h2-4,6-7,10-11,14,20,28H,5,8-9,12-13,15-16H2,1H3/t20-,23+/m1/s1
InChIKeySCTRORXZZDDJAI-OFNKIYASSA-N
XLogP5.24
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.47
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl (5S,6S)-5-benzyl-6-(hydroxymethyl)-5-(3,3,3-trifluoropropyl)-6,7,8,9-tetrahydrobenzo[7]annulene-2-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl (5S,6S)-5-benzyl-6-(hydroxymethyl)-5-(3,3,3-trifluoropropyl)-6,7,8,9-tetrahydrobenzo[7]annulene-2-carboxylate?
The IUPAC name of methyl (5S,6S)-5-benzyl-6-(hydroxymethyl)-5-(3,3,3-trifluoropropyl)-6,7,8,9-tetrahydrobenzo[7]annulene-2-carboxylate (CID 162591173) is methyl (5S,6S)-5-benzyl-6-(hydroxymethyl)-5-(3,3,3-trifluoropropyl)-6,7,8,9-tetrahydrobenzo[7]annulene-2-carboxylate.
What is the SMILES notation for methyl (5S,6S)-5-benzyl-6-(hydroxymethyl)-5-(3,3,3-trifluoropropyl)-6,7,8,9-tetrahydrobenzo[7]annulene-2-carboxylate?
The canonical SMILES for methyl (5S,6S)-5-benzyl-6-(hydroxymethyl)-5-(3,3,3-trifluoropropyl)-6,7,8,9-tetrahydrobenzo[7]annulene-2-carboxylate is COC(=O)c1ccc2c(c1)CCC[C@H](CO)[C@]2(CCC(F)(F)F)Cc1ccccc1.
What is the InChIKey of methyl (5S,6S)-5-benzyl-6-(hydroxymethyl)-5-(3,3,3-trifluoropropyl)-6,7,8,9-tetrahydrobenzo[7]annulene-2-carboxylate?
The InChIKey is SCTRORXZZDDJAI-OFNKIYASSA-N. The full InChI is InChI=1S/C24H27F3O3/c1-30-22(29)19-10-11-21-18(14-19)8-5-9-20(16-28)23(21,12-13-24(25,26)27)15-17-6-3-2-4-7-17/h2-4,6-7,10-11,14,20,28H,5,8-9,12-13,15-16H2,1H3/t20-,23+/m1/s1.
What are the key properties of methyl (5S,6S)-5-benzyl-6-(hydroxymethyl)-5-(3,3,3-trifluoropropyl)-6,7,8,9-tetrahydrobenzo[7]annulene-2-carboxylate?
methyl (5S,6S)-5-benzyl-6-(hydroxymethyl)-5-(3,3,3-trifluoropropyl)-6,7,8,9-tetrahydrobenzo[7]annulene-2-carboxylate has a molecular weight of 420.47 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S,6S)-5-benzyl-6-(hydroxymethyl)-5-(3,3,3-trifluoropropyl)-6,7,8,9-tetrahydrobenzo[7]annulene-2-carboxylate is sourced from PubChem (CID 162591173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).