trans-(2S,6S)-2,6-bis(naphthalen-2-ylmethyl)cyclohexan-1-one

C28H26O — CID 129302121

IUPACtrans-(2S,6S)-2,6-bis(naphthalen-2-ylmethyl)cyclohexan-1-one
SMILESO=C1[C@H](Cc2ccc3ccccc3c2)CCC[C@H]1Cc1ccc2ccccc2c1
InChIInChI=1S/C28H26O/c29-28-26(18-20-12-14-22-6-1-3-8-24(22)16-20)10-5-11-27(28)19-21-13-15-23-7-2-4-9-25(23)17-21/h1-4,6-9,12-17,26-27H,5,10-11,18-19H2/t26-,27-/m0/s1
InChIKeyPEUBAAPXFSBWPO-SVBPBHIXSA-N
MW378.52 g/mol
LogP6.76
Rot. Bonds4

About trans-(2S,6S)-2,6-bis(naphthalen-2-ylmethyl)cyclohexan-1-one

trans-(2S,6S)-2,6-bis(naphthalen-2-ylmethyl)cyclohexan-1-one (PubChem CID 129302121) has the molecular formula C28H26O and a molecular weight of 378.52 g/mol. Its IUPAC name is trans-(2S,6S)-2,6-bis(naphthalen-2-ylmethyl)cyclohexan-1-one.

Molecular Properties

Compound Nametrans-(2S,6S)-2,6-bis(naphthalen-2-ylmethyl)cyclohexan-1-one
PubChem CID129302121
Molecular FormulaC28H26O
Molecular Weight378.52 g/mol
Exact Mass378.20
IUPAC Nametrans-(2S,6S)-2,6-bis(naphthalen-2-ylmethyl)cyclohexan-1-one
SMILESO=C1[C@H](Cc2ccc3ccccc3c2)CCC[C@H]1Cc1ccc2ccccc2c1
InChIInChI=1S/C28H26O/c29-28-26(18-20-12-14-22-6-1-3-8-24(22)16-20)10-5-11-27(28)19-21-13-15-23-7-2-4-9-25(23)17-21/h1-4,6-9,12-17,26-27H,5,10-11,18-19H2/t26-,27-/m0/s1
InChIKeyPEUBAAPXFSBWPO-SVBPBHIXSA-N
XLogP6.76
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.52
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of trans-(2S,6S)-2,6-bis(naphthalen-2-ylmethyl)cyclohexan-1-one?
The IUPAC name of trans-(2S,6S)-2,6-bis(naphthalen-2-ylmethyl)cyclohexan-1-one (CID 129302121) is trans-(2S,6S)-2,6-bis(naphthalen-2-ylmethyl)cyclohexan-1-one.
What is the SMILES notation for trans-(2S,6S)-2,6-bis(naphthalen-2-ylmethyl)cyclohexan-1-one?
The canonical SMILES for trans-(2S,6S)-2,6-bis(naphthalen-2-ylmethyl)cyclohexan-1-one is O=C1[C@H](Cc2ccc3ccccc3c2)CCC[C@H]1Cc1ccc2ccccc2c1.
What is the InChIKey of trans-(2S,6S)-2,6-bis(naphthalen-2-ylmethyl)cyclohexan-1-one?
The InChIKey is PEUBAAPXFSBWPO-SVBPBHIXSA-N. The full InChI is InChI=1S/C28H26O/c29-28-26(18-20-12-14-22-6-1-3-8-24(22)16-20)10-5-11-27(28)19-21-13-15-23-7-2-4-9-25(23)17-21/h1-4,6-9,12-17,26-27H,5,10-11,18-19H2/t26-,27-/m0/s1.
What are the key properties of trans-(2S,6S)-2,6-bis(naphthalen-2-ylmethyl)cyclohexan-1-one?
trans-(2S,6S)-2,6-bis(naphthalen-2-ylmethyl)cyclohexan-1-one has a molecular weight of 378.52 g/mol, XLogP of 6.76, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2S,6S)-2,6-bis(naphthalen-2-ylmethyl)cyclohexan-1-one is sourced from PubChem (CID 129302121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).