(3R,4S)-3-hydroxy-4-(3-oxocyclopenten-1-yl)oxyspiro[3,4-dihydrochromene-2,1'-cyclohexane]-6-carbonitrile

C20H21NO4 — CID 14301342

IUPAC(3R,4S)-3-hydroxy-4-(3-oxocyclopenten-1-yl)oxyspiro[3,4-dihydrochromene-2,1'-cyclohexane]-6-carbonitrile
SMILESN#Cc1ccc2c(c1)[C@H](OC1=CC(=O)CC1)[C@@H](O)C1(CCCCC1)O2
InChIInChI=1S/C20H21NO4/c21-12-13-4-7-17-16(10-13)18(24-15-6-5-14(22)11-15)19(23)20(25-17)8-2-1-3-9-20/h4,7,10-11,18-19,23H,1-3,5-6,8-9H2/t18-,19+/m0/s1
InChIKeySTEXHBOXTSJMKZ-RBUKOAKNSA-N
MW339.39 g/mol
LogP3.32
Rot. Bonds2

About (3R,4S)-3-hydroxy-4-(3-oxocyclopenten-1-yl)oxyspiro[3,4-dihydrochromene-2,1'-cyclohexane]-6-carbonitrile

(3R,4S)-3-hydroxy-4-(3-oxocyclopenten-1-yl)oxyspiro[3,4-dihydrochromene-2,1'-cyclohexane]-6-carbonitrile (PubChem CID 14301342) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is (3R,4S)-3-hydroxy-4-(3-oxocyclopenten-1-yl)oxyspiro[3,4-dihydrochromene-2,1'-cyclohexane]-6-carbonitrile.

Molecular Properties

Compound Name(3R,4S)-3-hydroxy-4-(3-oxocyclopenten-1-yl)oxyspiro[3,4-dihydrochromene-2,1'-cyclohexane]-6-carbonitrile
PubChem CID14301342
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Name(3R,4S)-3-hydroxy-4-(3-oxocyclopenten-1-yl)oxyspiro[3,4-dihydrochromene-2,1'-cyclohexane]-6-carbonitrile
SMILESN#Cc1ccc2c(c1)[C@H](OC1=CC(=O)CC1)[C@@H](O)C1(CCCCC1)O2
InChIInChI=1S/C20H21NO4/c21-12-13-4-7-17-16(10-13)18(24-15-6-5-14(22)11-15)19(23)20(25-17)8-2-1-3-9-20/h4,7,10-11,18-19,23H,1-3,5-6,8-9H2/t18-,19+/m0/s1
InChIKeySTEXHBOXTSJMKZ-RBUKOAKNSA-N
XLogP3.32
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-hydroxy-4-(3-oxocyclopenten-1-yl)oxyspiro[3,4-dihydrochromene-2,1'-cyclohexane]-6-carbonitrile?
The IUPAC name of (3R,4S)-3-hydroxy-4-(3-oxocyclopenten-1-yl)oxyspiro[3,4-dihydrochromene-2,1'-cyclohexane]-6-carbonitrile (CID 14301342) is (3R,4S)-3-hydroxy-4-(3-oxocyclopenten-1-yl)oxyspiro[3,4-dihydrochromene-2,1'-cyclohexane]-6-carbonitrile.
What is the SMILES notation for (3R,4S)-3-hydroxy-4-(3-oxocyclopenten-1-yl)oxyspiro[3,4-dihydrochromene-2,1'-cyclohexane]-6-carbonitrile?
The canonical SMILES for (3R,4S)-3-hydroxy-4-(3-oxocyclopenten-1-yl)oxyspiro[3,4-dihydrochromene-2,1'-cyclohexane]-6-carbonitrile is N#Cc1ccc2c(c1)[C@H](OC1=CC(=O)CC1)[C@@H](O)C1(CCCCC1)O2.
What is the InChIKey of (3R,4S)-3-hydroxy-4-(3-oxocyclopenten-1-yl)oxyspiro[3,4-dihydrochromene-2,1'-cyclohexane]-6-carbonitrile?
The InChIKey is STEXHBOXTSJMKZ-RBUKOAKNSA-N. The full InChI is InChI=1S/C20H21NO4/c21-12-13-4-7-17-16(10-13)18(24-15-6-5-14(22)11-15)19(23)20(25-17)8-2-1-3-9-20/h4,7,10-11,18-19,23H,1-3,5-6,8-9H2/t18-,19+/m0/s1.
What are the key properties of (3R,4S)-3-hydroxy-4-(3-oxocyclopenten-1-yl)oxyspiro[3,4-dihydrochromene-2,1'-cyclohexane]-6-carbonitrile?
(3R,4S)-3-hydroxy-4-(3-oxocyclopenten-1-yl)oxyspiro[3,4-dihydrochromene-2,1'-cyclohexane]-6-carbonitrile has a molecular weight of 339.39 g/mol, XLogP of 3.32, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-hydroxy-4-(3-oxocyclopenten-1-yl)oxyspiro[3,4-dihydrochromene-2,1'-cyclohexane]-6-carbonitrile is sourced from PubChem (CID 14301342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).