(2S,3S)-4-(3-methoxy-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-(3,3,3-trifluoroprop-1-en-2-yl)butane-1,3-diol

C16H19F3O3 — CID 10313658

IUPAC(2S,3S)-4-(3-methoxy-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-(3,3,3-trifluoroprop-1-en-2-yl)butane-1,3-diol
SMILESC=C([C@@H](CO)[C@@H](O)CC1Cc2cc(OC)ccc21)C(F)(F)F
InChIInChI=1S/C16H19F3O3/c1-9(16(17,18)19)14(8-20)15(21)7-11-5-10-6-12(22-2)3-4-13(10)11/h3-4,6,11,14-15,20-21H,1,5,7-8H2,2H3/t11?,14-,15+/m1/s1
InChIKeyRNAJWMVBMSPLLK-JBAPVGOWSA-N
MW316.32 g/mol
LogP2.81
Rot. Bonds6

About (2S,3S)-4-(3-methoxy-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-(3,3,3-trifluoroprop-1-en-2-yl)butane-1,3-diol

(2S,3S)-4-(3-methoxy-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-(3,3,3-trifluoroprop-1-en-2-yl)butane-1,3-diol (PubChem CID 10313658) has the molecular formula C16H19F3O3 and a molecular weight of 316.32 g/mol. Its IUPAC name is (2S,3S)-4-(3-methoxy-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-(3,3,3-trifluoroprop-1-en-2-yl)butane-1,3-diol.

Molecular Properties

Compound Name(2S,3S)-4-(3-methoxy-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-(3,3,3-trifluoroprop-1-en-2-yl)butane-1,3-diol
PubChem CID10313658
Molecular FormulaC16H19F3O3
Molecular Weight316.32 g/mol
Exact Mass316.13
IUPAC Name(2S,3S)-4-(3-methoxy-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-(3,3,3-trifluoroprop-1-en-2-yl)butane-1,3-diol
SMILESC=C([C@@H](CO)[C@@H](O)CC1Cc2cc(OC)ccc21)C(F)(F)F
InChIInChI=1S/C16H19F3O3/c1-9(16(17,18)19)14(8-20)15(21)7-11-5-10-6-12(22-2)3-4-13(10)11/h3-4,6,11,14-15,20-21H,1,5,7-8H2,2H3/t11?,14-,15+/m1/s1
InChIKeyRNAJWMVBMSPLLK-JBAPVGOWSA-N
XLogP2.81
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (2S,3S)-4-(3-methoxy-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-(3,3,3-trifluoroprop-1-en-2-yl)butane-1,3-diol?
The IUPAC name of (2S,3S)-4-(3-methoxy-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-(3,3,3-trifluoroprop-1-en-2-yl)butane-1,3-diol (CID 10313658) is (2S,3S)-4-(3-methoxy-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-(3,3,3-trifluoroprop-1-en-2-yl)butane-1,3-diol.
What is the SMILES notation for (2S,3S)-4-(3-methoxy-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-(3,3,3-trifluoroprop-1-en-2-yl)butane-1,3-diol?
The canonical SMILES for (2S,3S)-4-(3-methoxy-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-(3,3,3-trifluoroprop-1-en-2-yl)butane-1,3-diol is C=C([C@@H](CO)[C@@H](O)CC1Cc2cc(OC)ccc21)C(F)(F)F.
What is the InChIKey of (2S,3S)-4-(3-methoxy-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-(3,3,3-trifluoroprop-1-en-2-yl)butane-1,3-diol?
The InChIKey is RNAJWMVBMSPLLK-JBAPVGOWSA-N. The full InChI is InChI=1S/C16H19F3O3/c1-9(16(17,18)19)14(8-20)15(21)7-11-5-10-6-12(22-2)3-4-13(10)11/h3-4,6,11,14-15,20-21H,1,5,7-8H2,2H3/t11?,14-,15+/m1/s1.
What are the key properties of (2S,3S)-4-(3-methoxy-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-(3,3,3-trifluoroprop-1-en-2-yl)butane-1,3-diol?
(2S,3S)-4-(3-methoxy-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-(3,3,3-trifluoroprop-1-en-2-yl)butane-1,3-diol has a molecular weight of 316.32 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-4-(3-methoxy-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-(3,3,3-trifluoroprop-1-en-2-yl)butane-1,3-diol is sourced from PubChem (CID 10313658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).