(3S,4S)-1-[(4-methoxyphenyl)methoxy]-4-[[(2S)-1-phenylmethoxybut-3-en-2-yl]amino]hex-5-en-3-ol

C25H33NO4 — CID 11464055

IUPAC(3S,4S)-1-[(4-methoxyphenyl)methoxy]-4-[[(2S)-1-phenylmethoxybut-3-en-2-yl]amino]hex-5-en-3-ol
SMILESC=C[C@H](N[C@@H](C=C)COCc1ccccc1)[C@@H](O)CCOCc1ccc(OC)cc1
InChIInChI=1S/C25H33NO4/c1-4-22(19-30-18-20-9-7-6-8-10-20)26-24(5-2)25(27)15-16-29-17-21-11-13-23(28-3)14-12-21/h4-14,22,24-27H,1-2,15-19H2,3H3/t22-,24-,25-/m0/s1
InChIKeyBKMXWSJQMLUCKW-HVCNVCAESA-N
MW411.54 g/mol
LogP3.88
Rot. Bonds15

About (3S,4S)-1-[(4-methoxyphenyl)methoxy]-4-[[(2S)-1-phenylmethoxybut-3-en-2-yl]amino]hex-5-en-3-ol

(3S,4S)-1-[(4-methoxyphenyl)methoxy]-4-[[(2S)-1-phenylmethoxybut-3-en-2-yl]amino]hex-5-en-3-ol (PubChem CID 11464055) has the molecular formula C25H33NO4 and a molecular weight of 411.54 g/mol. Its IUPAC name is (3S,4S)-1-[(4-methoxyphenyl)methoxy]-4-[[(2S)-1-phenylmethoxybut-3-en-2-yl]amino]hex-5-en-3-ol.

Molecular Properties

Compound Name(3S,4S)-1-[(4-methoxyphenyl)methoxy]-4-[[(2S)-1-phenylmethoxybut-3-en-2-yl]amino]hex-5-en-3-ol
PubChem CID11464055
Molecular FormulaC25H33NO4
Molecular Weight411.54 g/mol
Exact Mass411.24
IUPAC Name(3S,4S)-1-[(4-methoxyphenyl)methoxy]-4-[[(2S)-1-phenylmethoxybut-3-en-2-yl]amino]hex-5-en-3-ol
SMILESC=C[C@H](N[C@@H](C=C)COCc1ccccc1)[C@@H](O)CCOCc1ccc(OC)cc1
InChIInChI=1S/C25H33NO4/c1-4-22(19-30-18-20-9-7-6-8-10-20)26-24(5-2)25(27)15-16-29-17-21-11-13-23(28-3)14-12-21/h4-14,22,24-27H,1-2,15-19H2,3H3/t22-,24-,25-/m0/s1
InChIKeyBKMXWSJQMLUCKW-HVCNVCAESA-N
XLogP3.88
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.54
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S,4S)-1,6-bis[(4-methoxyphenyl)methoxy]hexane-3,4-diol
CID 10894444
(3S,4S)-4-(methoxymethoxy)-1-[(4-methoxyphenyl)methoxy]hex-5-en-3-ol
CID 11471994
1,4-bis[(4-methoxyphenyl)methoxy]butan-2-ol
CID 14814213
(3S)-1-[(4-methoxyphenyl)methoxy]-5-phenylpentan-3-ol
CID 20758158
(3S)-1-[(4-methoxyphenyl)methoxy]hex-5-en-3-ol
CID 46900175
(3R)-6-[(4-methoxyphenyl)methoxy]hex-1-en-3-ol
CID 24864257
1-methoxy-4-[[(3R)-3-(2-phenylethynyl)pent-4-enoxy]methyl]benzene
CID 134960594
(1R,2S,3R)-1-(methoxymethoxy)-5-[(4-methoxyphenyl)methoxy]-1-phenylpentane-2,3-diol
CID 54598131
(3R,4R,5S,6R)-6-[(4-methoxyphenyl)methoxy]-3,5-dimethyl-10-phenylmethoxydec-1-en-4-ol
CID 101054913
1-phenylmethoxybut-3-en-2-ylhydrazine
CID 131115304
1-[(4-methoxyphenyl)methylamino]-3-phenylmethoxypropan-2-ol
CID 170992001
(2S,3S,4R)-3-[(4-methoxyphenyl)methoxy]-5-phenylmethoxypentane-1,2,4-triol
CID 10690012

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[(4-methoxyphenyl)methoxy]-4-[[(2S)-1-phenylmethoxybut-3-en-2-yl]amino]hex-5-en-3-ol?
The IUPAC name of (3S,4S)-1-[(4-methoxyphenyl)methoxy]-4-[[(2S)-1-phenylmethoxybut-3-en-2-yl]amino]hex-5-en-3-ol (CID 11464055) is (3S,4S)-1-[(4-methoxyphenyl)methoxy]-4-[[(2S)-1-phenylmethoxybut-3-en-2-yl]amino]hex-5-en-3-ol.
What is the SMILES notation for (3S,4S)-1-[(4-methoxyphenyl)methoxy]-4-[[(2S)-1-phenylmethoxybut-3-en-2-yl]amino]hex-5-en-3-ol?
The canonical SMILES for (3S,4S)-1-[(4-methoxyphenyl)methoxy]-4-[[(2S)-1-phenylmethoxybut-3-en-2-yl]amino]hex-5-en-3-ol is C=C[C@H](N[C@@H](C=C)COCc1ccccc1)[C@@H](O)CCOCc1ccc(OC)cc1.
What is the InChIKey of (3S,4S)-1-[(4-methoxyphenyl)methoxy]-4-[[(2S)-1-phenylmethoxybut-3-en-2-yl]amino]hex-5-en-3-ol?
The InChIKey is BKMXWSJQMLUCKW-HVCNVCAESA-N. The full InChI is InChI=1S/C25H33NO4/c1-4-22(19-30-18-20-9-7-6-8-10-20)26-24(5-2)25(27)15-16-29-17-21-11-13-23(28-3)14-12-21/h4-14,22,24-27H,1-2,15-19H2,3H3/t22-,24-,25-/m0/s1.
What are the key properties of (3S,4S)-1-[(4-methoxyphenyl)methoxy]-4-[[(2S)-1-phenylmethoxybut-3-en-2-yl]amino]hex-5-en-3-ol?
(3S,4S)-1-[(4-methoxyphenyl)methoxy]-4-[[(2S)-1-phenylmethoxybut-3-en-2-yl]amino]hex-5-en-3-ol has a molecular weight of 411.54 g/mol, XLogP of 3.88, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[(4-methoxyphenyl)methoxy]-4-[[(2S)-1-phenylmethoxybut-3-en-2-yl]amino]hex-5-en-3-ol is sourced from PubChem (CID 11464055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).