(1R,2S)-2-[(1S,2S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylmethoxypropan-2-yl]-1-phenylbut-3-en-1-ol

C25H32O4 — CID 14842057

IUPAC(1R,2S)-2-[(1S,2S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylmethoxypropan-2-yl]-1-phenylbut-3-en-1-ol
SMILESC=C[C@@H]([C@H](C)[C@H](OCc1ccccc1)[C@H]1COC(C)(C)O1)[C@@H](O)c1ccccc1
InChIInChI=1S/C25H32O4/c1-5-21(23(26)20-14-10-7-11-15-20)18(2)24(22-17-28-25(3,4)29-22)27-16-19-12-8-6-9-13-19/h5-15,18,21-24,26H,1,16-17H2,2-4H3/t18-,21-,22+,23-,24-/m0/s1
InChIKeyALASCDGMBWDIRW-OLCDPMAZSA-N
MW396.53 g/mol
LogP4.90
Rot. Bonds9

About (1R,2S)-2-[(1S,2S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylmethoxypropan-2-yl]-1-phenylbut-3-en-1-ol

(1R,2S)-2-[(1S,2S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylmethoxypropan-2-yl]-1-phenylbut-3-en-1-ol (PubChem CID 14842057) has the molecular formula C25H32O4 and a molecular weight of 396.53 g/mol. Its IUPAC name is (1R,2S)-2-[(1S,2S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylmethoxypropan-2-yl]-1-phenylbut-3-en-1-ol.

Molecular Properties

Compound Name(1R,2S)-2-[(1S,2S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylmethoxypropan-2-yl]-1-phenylbut-3-en-1-ol
PubChem CID14842057
Molecular FormulaC25H32O4
Molecular Weight396.53 g/mol
Exact Mass396.23
IUPAC Name(1R,2S)-2-[(1S,2S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylmethoxypropan-2-yl]-1-phenylbut-3-en-1-ol
SMILESC=C[C@@H]([C@H](C)[C@H](OCc1ccccc1)[C@H]1COC(C)(C)O1)[C@@H](O)c1ccccc1
InChIInChI=1S/C25H32O4/c1-5-21(23(26)20-14-10-7-11-15-20)18(2)24(22-17-28-25(3,4)29-22)27-16-19-12-8-6-9-13-19/h5-15,18,21-24,26H,1,16-17H2,2-4H3/t18-,21-,22+,23-,24-/m0/s1
InChIKeyALASCDGMBWDIRW-OLCDPMAZSA-N
XLogP4.90
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.53
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S)-2-[(1S,2S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylmethoxypropan-2-yl]-1-phenylbut-3-en-1-ol?
The IUPAC name of (1R,2S)-2-[(1S,2S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylmethoxypropan-2-yl]-1-phenylbut-3-en-1-ol (CID 14842057) is (1R,2S)-2-[(1S,2S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylmethoxypropan-2-yl]-1-phenylbut-3-en-1-ol.
What is the SMILES notation for (1R,2S)-2-[(1S,2S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylmethoxypropan-2-yl]-1-phenylbut-3-en-1-ol?
The canonical SMILES for (1R,2S)-2-[(1S,2S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylmethoxypropan-2-yl]-1-phenylbut-3-en-1-ol is C=C[C@@H]([C@H](C)[C@H](OCc1ccccc1)[C@H]1COC(C)(C)O1)[C@@H](O)c1ccccc1.
What is the InChIKey of (1R,2S)-2-[(1S,2S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylmethoxypropan-2-yl]-1-phenylbut-3-en-1-ol?
The InChIKey is ALASCDGMBWDIRW-OLCDPMAZSA-N. The full InChI is InChI=1S/C25H32O4/c1-5-21(23(26)20-14-10-7-11-15-20)18(2)24(22-17-28-25(3,4)29-22)27-16-19-12-8-6-9-13-19/h5-15,18,21-24,26H,1,16-17H2,2-4H3/t18-,21-,22+,23-,24-/m0/s1.
What are the key properties of (1R,2S)-2-[(1S,2S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylmethoxypropan-2-yl]-1-phenylbut-3-en-1-ol?
(1R,2S)-2-[(1S,2S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylmethoxypropan-2-yl]-1-phenylbut-3-en-1-ol has a molecular weight of 396.53 g/mol, XLogP of 4.90, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-2-[(1S,2S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylmethoxypropan-2-yl]-1-phenylbut-3-en-1-ol is sourced from PubChem (CID 14842057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).