[(5R)-3-fluoro-2-prop-1-en-2-yl-5-[(4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] acetate

C17H27FO8 — CID 167065970

IUPAC[(5R)-3-fluoro-2-prop-1-en-2-yl-5-[(4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] acetate
SMILESC=C(C)C1C(F)C[C@H](OC2O[C@H](CO)[C@@H](O)[C@H](O)C2O)CC1OC(C)=O
InChIInChI=1S/C17H27FO8/c1-7(2)13-10(18)4-9(5-11(13)24-8(3)20)25-17-16(23)15(22)14(21)12(6-19)26-17/h9-17,19,21-23H,1,4-6H2,2-3H3/t9-,10?,11?,12+,13?,14+,15-,16?,17?/m0/s1
InChIKeyPAMDRZBPGRMQTI-KVAWMZIVSA-N
MW378.39 g/mol
LogP-0.57
Rot. Bonds5

About [(5R)-3-fluoro-2-prop-1-en-2-yl-5-[(4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] acetate

[(5R)-3-fluoro-2-prop-1-en-2-yl-5-[(4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] acetate (PubChem CID 167065970) has the molecular formula C17H27FO8 and a molecular weight of 378.39 g/mol. Its IUPAC name is [(5R)-3-fluoro-2-prop-1-en-2-yl-5-[(4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] acetate.

Molecular Properties

Compound Name[(5R)-3-fluoro-2-prop-1-en-2-yl-5-[(4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] acetate
PubChem CID167065970
Molecular FormulaC17H27FO8
Molecular Weight378.39 g/mol
Exact Mass378.17
IUPAC Name[(5R)-3-fluoro-2-prop-1-en-2-yl-5-[(4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] acetate
SMILESC=C(C)C1C(F)C[C@H](OC2O[C@H](CO)[C@@H](O)[C@H](O)C2O)CC1OC(C)=O
InChIInChI=1S/C17H27FO8/c1-7(2)13-10(18)4-9(5-11(13)24-8(3)20)25-17-16(23)15(22)14(21)12(6-19)26-17/h9-17,19,21-23H,1,4-6H2,2-3H3/t9-,10?,11?,12+,13?,14+,15-,16?,17?/m0/s1
InChIKeyPAMDRZBPGRMQTI-KVAWMZIVSA-N
XLogP-0.57
TPSA125.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.39
LogP ≤ 5-0.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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 [(5R)-3-fluoro-2-prop-1-en-2-yl-5-[(4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] acetate?
The IUPAC name of [(5R)-3-fluoro-2-prop-1-en-2-yl-5-[(4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] acetate (CID 167065970) is [(5R)-3-fluoro-2-prop-1-en-2-yl-5-[(4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] acetate.
What is the SMILES notation for [(5R)-3-fluoro-2-prop-1-en-2-yl-5-[(4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] acetate?
The canonical SMILES for [(5R)-3-fluoro-2-prop-1-en-2-yl-5-[(4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] acetate is C=C(C)C1C(F)C[C@H](OC2O[C@H](CO)[C@@H](O)[C@H](O)C2O)CC1OC(C)=O.
What is the InChIKey of [(5R)-3-fluoro-2-prop-1-en-2-yl-5-[(4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] acetate?
The InChIKey is PAMDRZBPGRMQTI-KVAWMZIVSA-N. The full InChI is InChI=1S/C17H27FO8/c1-7(2)13-10(18)4-9(5-11(13)24-8(3)20)25-17-16(23)15(22)14(21)12(6-19)26-17/h9-17,19,21-23H,1,4-6H2,2-3H3/t9-,10?,11?,12+,13?,14+,15-,16?,17?/m0/s1.
What are the key properties of [(5R)-3-fluoro-2-prop-1-en-2-yl-5-[(4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] acetate?
[(5R)-3-fluoro-2-prop-1-en-2-yl-5-[(4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] acetate has a molecular weight of 378.39 g/mol, XLogP of -0.57, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-3-fluoro-2-prop-1-en-2-yl-5-[(4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] acetate is sourced from PubChem (CID 167065970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).