(2S)-2-[(3aR,6S,6aS)-1-[(1S)-1-phenylethyl]-3a,4,6,6a-tetrahydro-3H-furo[3,4-c][1,2]oxazol-6-yl]-2-prop-2-enoxyethanol

C18H25NO4 — CID 10495870

IUPAC(2S)-2-[(3aR,6S,6aS)-1-[(1S)-1-phenylethyl]-3a,4,6,6a-tetrahydro-3H-furo[3,4-c][1,2]oxazol-6-yl]-2-prop-2-enoxyethanol
SMILESC=CCO[C@@H](CO)[C@H]1OC[C@@H]2CON([C@@H](C)c3ccccc3)[C@@H]21
InChIInChI=1S/C18H25NO4/c1-3-9-21-16(10-20)18-17-15(11-22-18)12-23-19(17)13(2)14-7-5-4-6-8-14/h3-8,13,15-18,20H,1,9-12H2,2H3/t13-,15+,16-,17-,18+/m0/s1
InChIKeyJHGQCGHSUPGDJR-SRVCANOKSA-N
MW319.40 g/mol
LogP1.94
Rot. Bonds7

About (2S)-2-[(3aR,6S,6aS)-1-[(1S)-1-phenylethyl]-3a,4,6,6a-tetrahydro-3H-furo[3,4-c][1,2]oxazol-6-yl]-2-prop-2-enoxyethanol

(2S)-2-[(3aR,6S,6aS)-1-[(1S)-1-phenylethyl]-3a,4,6,6a-tetrahydro-3H-furo[3,4-c][1,2]oxazol-6-yl]-2-prop-2-enoxyethanol (PubChem CID 10495870) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is (2S)-2-[(3aR,6S,6aS)-1-[(1S)-1-phenylethyl]-3a,4,6,6a-tetrahydro-3H-furo[3,4-c][1,2]oxazol-6-yl]-2-prop-2-enoxyethanol.

Molecular Properties

Compound Name(2S)-2-[(3aR,6S,6aS)-1-[(1S)-1-phenylethyl]-3a,4,6,6a-tetrahydro-3H-furo[3,4-c][1,2]oxazol-6-yl]-2-prop-2-enoxyethanol
PubChem CID10495870
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Name(2S)-2-[(3aR,6S,6aS)-1-[(1S)-1-phenylethyl]-3a,4,6,6a-tetrahydro-3H-furo[3,4-c][1,2]oxazol-6-yl]-2-prop-2-enoxyethanol
SMILESC=CCO[C@@H](CO)[C@H]1OC[C@@H]2CON([C@@H](C)c3ccccc3)[C@@H]21
InChIInChI=1S/C18H25NO4/c1-3-9-21-16(10-20)18-17-15(11-22-18)12-23-19(17)13(2)14-7-5-4-6-8-14/h3-8,13,15-18,20H,1,9-12H2,2H3/t13-,15+,16-,17-,18+/m0/s1
InChIKeyJHGQCGHSUPGDJR-SRVCANOKSA-N
XLogP1.94
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-2-[(3aR,6S,6aS)-1-[(1S)-1-phenylethyl]-3a,4,6,6a-tetrahydro-3H-furo[3,4-c][1,2]oxazol-6-yl]-2-prop-2-enoxyethanol with MolForge

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Related Compounds

(3S,4R,5R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxyoxazinan-5-ol
CID 11221002
2-[(3aR,4S,6aS)-6a-(2-fluorophenyl)-1-(1-hydroxyethyl)-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazol-4-yl]propan-2-ol
CID 146414601
1-[(3aR,4S,6aS)-6a-(2-fluorophenyl)-4-(hydroxymethyl)-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazol-1-yl]ethanol
CID 146414739
(1S)-1-[(3aS,4R,6aR)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethane-1,2-diol
CID 11392222
(1R,5S,6S,8S,9R)-2-benzyl-6-ethenyl-8-(hydroxymethyl)-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-ol
CID 101907352
(1R,5S,8S,9S)-2-benzyl-8-(hydroxymethyl)-6,6-dimethyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-ol
CID 134841930
(1S,4R,7S,11S)-10-benzyl-6,6-dimethyl-2,5,9-trioxa-10-azatricyclo[5.3.1.04,11]undecan-11-ol
CID 134841931
1-[(3aS,4R,6aR)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethane-1,2-diol
CID 134969946
(2S,3S)-3-[(2S,3S,4S)-1-benzyl-3,4-bis[(2-methylpropan-2-yl)oxy]pyrrolidin-2-yl]butane-1,2,4-triol
CID 135017289
(1R,5S,6S,8S,9S)-2-benzyl-6-ethenyl-8-(hydroxymethyl)-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-ol
CID 135026658
2-[(3aS,4S,6R,6aR)-5-benzyl-2,2,6-trimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethanol
CID 135027963
(1S)-1-[(3aR,4R,6aS)-2,2-dimethyl-5-[(1S)-1-phenylethyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethane-1,2-diol
CID 139093777

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3aR,6S,6aS)-1-[(1S)-1-phenylethyl]-3a,4,6,6a-tetrahydro-3H-furo[3,4-c][1,2]oxazol-6-yl]-2-prop-2-enoxyethanol?
The IUPAC name of (2S)-2-[(3aR,6S,6aS)-1-[(1S)-1-phenylethyl]-3a,4,6,6a-tetrahydro-3H-furo[3,4-c][1,2]oxazol-6-yl]-2-prop-2-enoxyethanol (CID 10495870) is (2S)-2-[(3aR,6S,6aS)-1-[(1S)-1-phenylethyl]-3a,4,6,6a-tetrahydro-3H-furo[3,4-c][1,2]oxazol-6-yl]-2-prop-2-enoxyethanol.
What is the SMILES notation for (2S)-2-[(3aR,6S,6aS)-1-[(1S)-1-phenylethyl]-3a,4,6,6a-tetrahydro-3H-furo[3,4-c][1,2]oxazol-6-yl]-2-prop-2-enoxyethanol?
The canonical SMILES for (2S)-2-[(3aR,6S,6aS)-1-[(1S)-1-phenylethyl]-3a,4,6,6a-tetrahydro-3H-furo[3,4-c][1,2]oxazol-6-yl]-2-prop-2-enoxyethanol is C=CCO[C@@H](CO)[C@H]1OC[C@@H]2CON([C@@H](C)c3ccccc3)[C@@H]21.
What is the InChIKey of (2S)-2-[(3aR,6S,6aS)-1-[(1S)-1-phenylethyl]-3a,4,6,6a-tetrahydro-3H-furo[3,4-c][1,2]oxazol-6-yl]-2-prop-2-enoxyethanol?
The InChIKey is JHGQCGHSUPGDJR-SRVCANOKSA-N. The full InChI is InChI=1S/C18H25NO4/c1-3-9-21-16(10-20)18-17-15(11-22-18)12-23-19(17)13(2)14-7-5-4-6-8-14/h3-8,13,15-18,20H,1,9-12H2,2H3/t13-,15+,16-,17-,18+/m0/s1.
What are the key properties of (2S)-2-[(3aR,6S,6aS)-1-[(1S)-1-phenylethyl]-3a,4,6,6a-tetrahydro-3H-furo[3,4-c][1,2]oxazol-6-yl]-2-prop-2-enoxyethanol?
(2S)-2-[(3aR,6S,6aS)-1-[(1S)-1-phenylethyl]-3a,4,6,6a-tetrahydro-3H-furo[3,4-c][1,2]oxazol-6-yl]-2-prop-2-enoxyethanol has a molecular weight of 319.40 g/mol, XLogP of 1.94, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3aR,6S,6aS)-1-[(1S)-1-phenylethyl]-3a,4,6,6a-tetrahydro-3H-furo[3,4-c][1,2]oxazol-6-yl]-2-prop-2-enoxyethanol is sourced from PubChem (CID 10495870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).