(E,1S,2S)-2-(dibenzylamino)-1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-4-phenylbut-3-en-1-ol

C31H37NO3 — CID 122218323

IUPAC(E,1S,2S)-2-(dibenzylamino)-1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-4-phenylbut-3-en-1-ol
SMILESCCC1(CC)OC[C@H]([C@@H](O)[C@H](/C=C/c2ccccc2)N(Cc2ccccc2)Cc2ccccc2)O1
InChIInChI=1S/C31H37NO3/c1-3-31(4-2)34-24-29(35-31)30(33)28(21-20-25-14-8-5-9-15-25)32(22-26-16-10-6-11-17-26)23-27-18-12-7-13-19-27/h5-21,28-30,33H,3-4,22-24H2,1-2H3/b21-20+/t28-,29+,30-/m0/s1
InChIKeyHOJZTILYCAIQSI-QMSMSZINSA-N
MW471.64 g/mol
LogP6.06
Rot. Bonds11

About (E,1S,2S)-2-(dibenzylamino)-1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-4-phenylbut-3-en-1-ol

(E,1S,2S)-2-(dibenzylamino)-1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-4-phenylbut-3-en-1-ol (PubChem CID 122218323) has the molecular formula C31H37NO3 and a molecular weight of 471.64 g/mol. Its IUPAC name is (E,1S,2S)-2-(dibenzylamino)-1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-4-phenylbut-3-en-1-ol.

Molecular Properties

Compound Name(E,1S,2S)-2-(dibenzylamino)-1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-4-phenylbut-3-en-1-ol
PubChem CID122218323
Molecular FormulaC31H37NO3
Molecular Weight471.64 g/mol
Exact Mass471.28
IUPAC Name(E,1S,2S)-2-(dibenzylamino)-1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-4-phenylbut-3-en-1-ol
SMILESCCC1(CC)OC[C@H]([C@@H](O)[C@H](/C=C/c2ccccc2)N(Cc2ccccc2)Cc2ccccc2)O1
InChIInChI=1S/C31H37NO3/c1-3-31(4-2)34-24-29(35-31)30(33)28(21-20-25-14-8-5-9-15-25)32(22-26-16-10-6-11-17-26)23-27-18-12-7-13-19-27/h5-21,28-30,33H,3-4,22-24H2,1-2H3/b21-20+/t28-,29+,30-/m0/s1
InChIKeyHOJZTILYCAIQSI-QMSMSZINSA-N
XLogP6.06
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.64
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (E,1S,2S)-2-(dibenzylamino)-1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-4-phenylbut-3-en-1-ol?
The IUPAC name of (E,1S,2S)-2-(dibenzylamino)-1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-4-phenylbut-3-en-1-ol (CID 122218323) is (E,1S,2S)-2-(dibenzylamino)-1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-4-phenylbut-3-en-1-ol.
What is the SMILES notation for (E,1S,2S)-2-(dibenzylamino)-1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-4-phenylbut-3-en-1-ol?
The canonical SMILES for (E,1S,2S)-2-(dibenzylamino)-1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-4-phenylbut-3-en-1-ol is CCC1(CC)OC[C@H]([C@@H](O)[C@H](/C=C/c2ccccc2)N(Cc2ccccc2)Cc2ccccc2)O1.
What is the InChIKey of (E,1S,2S)-2-(dibenzylamino)-1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-4-phenylbut-3-en-1-ol?
The InChIKey is HOJZTILYCAIQSI-QMSMSZINSA-N. The full InChI is InChI=1S/C31H37NO3/c1-3-31(4-2)34-24-29(35-31)30(33)28(21-20-25-14-8-5-9-15-25)32(22-26-16-10-6-11-17-26)23-27-18-12-7-13-19-27/h5-21,28-30,33H,3-4,22-24H2,1-2H3/b21-20+/t28-,29+,30-/m0/s1.
What are the key properties of (E,1S,2S)-2-(dibenzylamino)-1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-4-phenylbut-3-en-1-ol?
(E,1S,2S)-2-(dibenzylamino)-1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-4-phenylbut-3-en-1-ol has a molecular weight of 471.64 g/mol, XLogP of 6.06, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,1S,2S)-2-(dibenzylamino)-1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-4-phenylbut-3-en-1-ol is sourced from PubChem (CID 122218323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).