(E)-4-(benzylamino)-4-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxybut-2-en-1-ol

C18H27NO5 — CID 135062848

IUPAC(E)-4-(benzylamino)-4-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxybut-2-en-1-ol
SMILESCO/C(=C/CO)C(NCc1ccccc1)[C@H]1OC(C)(C)O[C@H]1CO
InChIInChI=1S/C18H27NO5/c1-18(2)23-15(12-21)17(24-18)16(14(22-3)9-10-20)19-11-13-7-5-4-6-8-13/h4-9,15-17,19-21H,10-12H2,1-3H3/b14-9+/t15-,16?,17-/m0/s1
InChIKeyAKPOXIVQHNBFMJ-HYDYUAEUSA-N
MW337.42 g/mol
LogP1.18
Rot. Bonds8

About (E)-4-(benzylamino)-4-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxybut-2-en-1-ol

(E)-4-(benzylamino)-4-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxybut-2-en-1-ol (PubChem CID 135062848) has the molecular formula C18H27NO5 and a molecular weight of 337.42 g/mol. Its IUPAC name is (E)-4-(benzylamino)-4-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxybut-2-en-1-ol.

Molecular Properties

Compound Name(E)-4-(benzylamino)-4-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxybut-2-en-1-ol
PubChem CID135062848
Molecular FormulaC18H27NO5
Molecular Weight337.42 g/mol
Exact Mass337.19
IUPAC Name(E)-4-(benzylamino)-4-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxybut-2-en-1-ol
SMILESCO/C(=C/CO)C(NCc1ccccc1)[C@H]1OC(C)(C)O[C@H]1CO
InChIInChI=1S/C18H27NO5/c1-18(2)23-15(12-21)17(24-18)16(14(22-3)9-10-20)19-11-13-7-5-4-6-8-13/h4-9,15-17,19-21H,10-12H2,1-3H3/b14-9+/t15-,16?,17-/m0/s1
InChIKeyAKPOXIVQHNBFMJ-HYDYUAEUSA-N
XLogP1.18
TPSA80.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(benzylamino)-4-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxybut-2-en-1-ol?
The IUPAC name of (E)-4-(benzylamino)-4-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxybut-2-en-1-ol (CID 135062848) is (E)-4-(benzylamino)-4-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxybut-2-en-1-ol.
What is the SMILES notation for (E)-4-(benzylamino)-4-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxybut-2-en-1-ol?
The canonical SMILES for (E)-4-(benzylamino)-4-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxybut-2-en-1-ol is CO/C(=C/CO)C(NCc1ccccc1)[C@H]1OC(C)(C)O[C@H]1CO.
What is the InChIKey of (E)-4-(benzylamino)-4-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxybut-2-en-1-ol?
The InChIKey is AKPOXIVQHNBFMJ-HYDYUAEUSA-N. The full InChI is InChI=1S/C18H27NO5/c1-18(2)23-15(12-21)17(24-18)16(14(22-3)9-10-20)19-11-13-7-5-4-6-8-13/h4-9,15-17,19-21H,10-12H2,1-3H3/b14-9+/t15-,16?,17-/m0/s1.
What are the key properties of (E)-4-(benzylamino)-4-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxybut-2-en-1-ol?
(E)-4-(benzylamino)-4-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxybut-2-en-1-ol has a molecular weight of 337.42 g/mol, XLogP of 1.18, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(benzylamino)-4-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxybut-2-en-1-ol is sourced from PubChem (CID 135062848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).