(2R)-1-[4-[2-[4-[[(2R)-oxiran-2-yl]methoxy]phenyl]propan-2-yl]phenoxy]-3-prop-2-ynoxypropan-2-ol

C24H28O5 — CID 89035698

IUPAC(2R)-1-[4-[2-[4-[[(2R)-oxiran-2-yl]methoxy]phenyl]propan-2-yl]phenoxy]-3-prop-2-ynoxypropan-2-ol
SMILESC#CCOC[C@@H](O)COc1ccc(C(C)(C)c2ccc(OC[C@H]3CO3)cc2)cc1
InChIInChI=1S/C24H28O5/c1-4-13-26-14-20(25)15-27-21-9-5-18(6-10-21)24(2,3)19-7-11-22(12-8-19)28-16-23-17-29-23/h1,5-12,20,23,25H,13-17H2,2-3H3/t20-,23+/m1/s1
InChIKeyKSJVYHIGCVOLIW-OFNKIYASSA-N
MW396.48 g/mol
LogP3.18
Rot. Bonds11

About (2R)-1-[4-[2-[4-[[(2R)-oxiran-2-yl]methoxy]phenyl]propan-2-yl]phenoxy]-3-prop-2-ynoxypropan-2-ol

(2R)-1-[4-[2-[4-[[(2R)-oxiran-2-yl]methoxy]phenyl]propan-2-yl]phenoxy]-3-prop-2-ynoxypropan-2-ol (PubChem CID 89035698) has the molecular formula C24H28O5 and a molecular weight of 396.48 g/mol. Its IUPAC name is (2R)-1-[4-[2-[4-[[(2R)-oxiran-2-yl]methoxy]phenyl]propan-2-yl]phenoxy]-3-prop-2-ynoxypropan-2-ol.

Molecular Properties

Compound Name(2R)-1-[4-[2-[4-[[(2R)-oxiran-2-yl]methoxy]phenyl]propan-2-yl]phenoxy]-3-prop-2-ynoxypropan-2-ol
PubChem CID89035698
Molecular FormulaC24H28O5
Molecular Weight396.48 g/mol
Exact Mass396.19
IUPAC Name(2R)-1-[4-[2-[4-[[(2R)-oxiran-2-yl]methoxy]phenyl]propan-2-yl]phenoxy]-3-prop-2-ynoxypropan-2-ol
SMILESC#CCOC[C@@H](O)COc1ccc(C(C)(C)c2ccc(OC[C@H]3CO3)cc2)cc1
InChIInChI=1S/C24H28O5/c1-4-13-26-14-20(25)15-27-21-9-5-18(6-10-21)24(2,3)19-7-11-22(12-8-19)28-16-23-17-29-23/h1,5-12,20,23,25H,13-17H2,2-3H3/t20-,23+/m1/s1
InChIKeyKSJVYHIGCVOLIW-OFNKIYASSA-N
XLogP3.18
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.48
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1,3-bis[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
CID 159105635
1,3-bis[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol;methane
CID 158673985
erbium;4-[2-[4-[(2S)-2-hydroxy-3-prop-2-ynoxypropoxy]phenyl]propan-2-yl]phenol;4-[2-[4-[[(2S)-oxiran-2-yl]methoxy]phenyl]propan-2-yl]phenol;prop-2-yn-1-ol;sulfane;tris(trifluoromethanesulfonic acid)
CID 160742180
1,3-bis[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol;methanamine
CID 91550774
1-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]-3-propoxypropan-2-ol
CID 101202882
1-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]-3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
CID 18728927
1-(4-tert-butylphenoxy)-3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol;2-[(4-methylphenoxy)methyl]oxirane
CID 159135741
1-chloro-3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
CID 4169196
(2S)-1-[4-[2-[4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-prop-2-ynoxypropan-2-ol
CID 66562891
1-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
CID 20685097
(2R)-1-[4-[2-[4-[(2R)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]phenoxy]-3-prop-2-ynoxypropan-2-ol
CID 90381403
1-[4-[1-[4-(2-hydroxypropoxy)phenyl]-1-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenyl]ethyl]phenoxy]propan-2-ol
CID 57097261

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-[2-[4-[[(2R)-oxiran-2-yl]methoxy]phenyl]propan-2-yl]phenoxy]-3-prop-2-ynoxypropan-2-ol?
The IUPAC name of (2R)-1-[4-[2-[4-[[(2R)-oxiran-2-yl]methoxy]phenyl]propan-2-yl]phenoxy]-3-prop-2-ynoxypropan-2-ol (CID 89035698) is (2R)-1-[4-[2-[4-[[(2R)-oxiran-2-yl]methoxy]phenyl]propan-2-yl]phenoxy]-3-prop-2-ynoxypropan-2-ol.
What is the SMILES notation for (2R)-1-[4-[2-[4-[[(2R)-oxiran-2-yl]methoxy]phenyl]propan-2-yl]phenoxy]-3-prop-2-ynoxypropan-2-ol?
The canonical SMILES for (2R)-1-[4-[2-[4-[[(2R)-oxiran-2-yl]methoxy]phenyl]propan-2-yl]phenoxy]-3-prop-2-ynoxypropan-2-ol is C#CCOC[C@@H](O)COc1ccc(C(C)(C)c2ccc(OC[C@H]3CO3)cc2)cc1.
What is the InChIKey of (2R)-1-[4-[2-[4-[[(2R)-oxiran-2-yl]methoxy]phenyl]propan-2-yl]phenoxy]-3-prop-2-ynoxypropan-2-ol?
The InChIKey is KSJVYHIGCVOLIW-OFNKIYASSA-N. The full InChI is InChI=1S/C24H28O5/c1-4-13-26-14-20(25)15-27-21-9-5-18(6-10-21)24(2,3)19-7-11-22(12-8-19)28-16-23-17-29-23/h1,5-12,20,23,25H,13-17H2,2-3H3/t20-,23+/m1/s1.
What are the key properties of (2R)-1-[4-[2-[4-[[(2R)-oxiran-2-yl]methoxy]phenyl]propan-2-yl]phenoxy]-3-prop-2-ynoxypropan-2-ol?
(2R)-1-[4-[2-[4-[[(2R)-oxiran-2-yl]methoxy]phenyl]propan-2-yl]phenoxy]-3-prop-2-ynoxypropan-2-ol has a molecular weight of 396.48 g/mol, XLogP of 3.18, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-[2-[4-[[(2R)-oxiran-2-yl]methoxy]phenyl]propan-2-yl]phenoxy]-3-prop-2-ynoxypropan-2-ol is sourced from PubChem (CID 89035698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).