(8S,9S)-9-deuterio-5-fluoro-8-(2-hydroxypropyl)-3,4,8,9-tetrahydrofuro[2,3-h]chromen-2-one

C14H15FO4 — CID 136881965

IUPAC(8S,9S)-9-deuterio-5-fluoro-8-(2-hydroxypropyl)-3,4,8,9-tetrahydrofuro[2,3-h]chromen-2-one
SMILES[2H][C@H]1c2c(cc(F)c3c2OC(=O)CC3)O[C@@H]1CC(C)O
InChIInChI=1S/C14H15FO4/c1-7(16)4-8-5-10-12(18-8)6-11(15)9-2-3-13(17)19-14(9)10/h6-8,16H,2-5H2,1H3/t7?,8-/m1/s1/i5D/t5-,7?,8-
InChIKeyUMNULRVCWARMPE-VJTKCVNVSA-N
MW267.27 g/mol
LogP1.75
Rot. Bonds2

About (8S,9S)-9-deuterio-5-fluoro-8-(2-hydroxypropyl)-3,4,8,9-tetrahydrofuro[2,3-h]chromen-2-one

(8S,9S)-9-deuterio-5-fluoro-8-(2-hydroxypropyl)-3,4,8,9-tetrahydrofuro[2,3-h]chromen-2-one (PubChem CID 136881965) has the molecular formula C14H15FO4 and a molecular weight of 267.27 g/mol. Its IUPAC name is (8S,9S)-9-deuterio-5-fluoro-8-(2-hydroxypropyl)-3,4,8,9-tetrahydrofuro[2,3-h]chromen-2-one.

Molecular Properties

Compound Name(8S,9S)-9-deuterio-5-fluoro-8-(2-hydroxypropyl)-3,4,8,9-tetrahydrofuro[2,3-h]chromen-2-one
PubChem CID136881965
Molecular FormulaC14H15FO4
Molecular Weight267.27 g/mol
Exact Mass267.10
IUPAC Name(8S,9S)-9-deuterio-5-fluoro-8-(2-hydroxypropyl)-3,4,8,9-tetrahydrofuro[2,3-h]chromen-2-one
SMILES[2H][C@H]1c2c(cc(F)c3c2OC(=O)CC3)O[C@@H]1CC(C)O
InChIInChI=1S/C14H15FO4/c1-7(16)4-8-5-10-12(18-8)6-11(15)9-2-3-13(17)19-14(9)10/h6-8,16H,2-5H2,1H3/t7?,8-/m1/s1/i5D/t5-,7?,8-
InChIKeyUMNULRVCWARMPE-VJTKCVNVSA-N
XLogP1.75
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.27
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (8S,9S)-9-deuterio-5-fluoro-8-(2-hydroxypropyl)-3,4,8,9-tetrahydrofuro[2,3-h]chromen-2-one?
The IUPAC name of (8S,9S)-9-deuterio-5-fluoro-8-(2-hydroxypropyl)-3,4,8,9-tetrahydrofuro[2,3-h]chromen-2-one (CID 136881965) is (8S,9S)-9-deuterio-5-fluoro-8-(2-hydroxypropyl)-3,4,8,9-tetrahydrofuro[2,3-h]chromen-2-one.
What is the SMILES notation for (8S,9S)-9-deuterio-5-fluoro-8-(2-hydroxypropyl)-3,4,8,9-tetrahydrofuro[2,3-h]chromen-2-one?
The canonical SMILES for (8S,9S)-9-deuterio-5-fluoro-8-(2-hydroxypropyl)-3,4,8,9-tetrahydrofuro[2,3-h]chromen-2-one is [2H][C@H]1c2c(cc(F)c3c2OC(=O)CC3)O[C@@H]1CC(C)O.
What is the InChIKey of (8S,9S)-9-deuterio-5-fluoro-8-(2-hydroxypropyl)-3,4,8,9-tetrahydrofuro[2,3-h]chromen-2-one?
The InChIKey is UMNULRVCWARMPE-VJTKCVNVSA-N. The full InChI is InChI=1S/C14H15FO4/c1-7(16)4-8-5-10-12(18-8)6-11(15)9-2-3-13(17)19-14(9)10/h6-8,16H,2-5H2,1H3/t7?,8-/m1/s1/i5D/t5-,7?,8-.
What are the key properties of (8S,9S)-9-deuterio-5-fluoro-8-(2-hydroxypropyl)-3,4,8,9-tetrahydrofuro[2,3-h]chromen-2-one?
(8S,9S)-9-deuterio-5-fluoro-8-(2-hydroxypropyl)-3,4,8,9-tetrahydrofuro[2,3-h]chromen-2-one has a molecular weight of 267.27 g/mol, XLogP of 1.75, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S)-9-deuterio-5-fluoro-8-(2-hydroxypropyl)-3,4,8,9-tetrahydrofuro[2,3-h]chromen-2-one is sourced from PubChem (CID 136881965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).