1-[(2R,3'aR,4R,7'aS)-spiro[3,4-dihydrochromene-2,3'-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran]-4-yl]ethanone

C18H22O3 — CID 164673284

IUPAC1-[(2R,3'aR,4R,7'aS)-spiro[3,4-dihydrochromene-2,3'-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran]-4-yl]ethanone
SMILESCC(=O)[C@@H]1C[C@@]2(OC[C@H]3CCCC[C@H]32)Oc2ccccc21
InChIInChI=1S/C18H22O3/c1-12(19)15-10-18(21-17-9-5-3-7-14(15)17)16-8-4-2-6-13(16)11-20-18/h3,5,7,9,13,15-16H,2,4,6,8,10-11H2,1H3/t13-,15+,16-,18-/m1/s1
InChIKeyKTLCWRMHWXUDFR-NOVWEMISSA-N
MW286.37 g/mol
LogP3.67
Rot. Bonds1

About 1-[(2R,3'aR,4R,7'aS)-spiro[3,4-dihydrochromene-2,3'-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran]-4-yl]ethanone

1-[(2R,3'aR,4R,7'aS)-spiro[3,4-dihydrochromene-2,3'-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran]-4-yl]ethanone (PubChem CID 164673284) has the molecular formula C18H22O3 and a molecular weight of 286.37 g/mol. Its IUPAC name is 1-[(2R,3'aR,4R,7'aS)-spiro[3,4-dihydrochromene-2,3'-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran]-4-yl]ethanone.

Molecular Properties

Compound Name1-[(2R,3'aR,4R,7'aS)-spiro[3,4-dihydrochromene-2,3'-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran]-4-yl]ethanone
PubChem CID164673284
Molecular FormulaC18H22O3
Molecular Weight286.37 g/mol
Exact Mass286.16
IUPAC Name1-[(2R,3'aR,4R,7'aS)-spiro[3,4-dihydrochromene-2,3'-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran]-4-yl]ethanone
SMILESCC(=O)[C@@H]1C[C@@]2(OC[C@H]3CCCC[C@H]32)Oc2ccccc21
InChIInChI=1S/C18H22O3/c1-12(19)15-10-18(21-17-9-5-3-7-14(15)17)16-8-4-2-6-13(16)11-20-18/h3,5,7,9,13,15-16H,2,4,6,8,10-11H2,1H3/t13-,15+,16-,18-/m1/s1
InChIKeyKTLCWRMHWXUDFR-NOVWEMISSA-N
XLogP3.67
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(2R,3'aR,4R,7'aS)-spiro[3,4-dihydrochromene-2,3'-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran]-4-yl]ethanone with MolForge

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Related Compounds

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CID 98554279
N-(2,2-diethyl-3,4-dihydrochromen-4-yl)cyclohexanecarboxamide
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N-cyclopropyl-N-(1,1-dioxothiolan-3-yl)-2,2-dimethyl-3,4-dihydrochromene-4-carboxamide
CID 167987943
N-(2-aminocyclohexyl)-N-methyl-2,3-dihydro-1-benzofuran-3-carboxamide
CID 102638821
bis(2,3-dihydro-1-benzofuran-3-yl)methanone
CID 174352835
(1R,9S,10S,17Z)-17-(1-hydroxyethylidene)-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-trien-16-one
CID 100872960
(1S,9R,12S)-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylic acid
CID 129370367
1-(3,4-dihydro-1H-isochromen-4-yl)ethanone
CID 69140613
(1a-phenyl-7,7a-dihydro-1H-cyclopropa[b]chromen-7-yl) acetate
CID 11312023
N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]cyclopropanecarboxamide
CID 100609810
1-(2,2-dimethyl-3,4-dihydrochromen-4-yl)piperidine-2-carboxylic acid
CID 81131448
(1R,9R,10S,17S)-N-(2-methoxyphenyl)-16-oxo-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-triene-17-carboxamide
CID 100888965

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3'aR,4R,7'aS)-spiro[3,4-dihydrochromene-2,3'-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran]-4-yl]ethanone?
The IUPAC name of 1-[(2R,3'aR,4R,7'aS)-spiro[3,4-dihydrochromene-2,3'-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran]-4-yl]ethanone (CID 164673284) is 1-[(2R,3'aR,4R,7'aS)-spiro[3,4-dihydrochromene-2,3'-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran]-4-yl]ethanone.
What is the SMILES notation for 1-[(2R,3'aR,4R,7'aS)-spiro[3,4-dihydrochromene-2,3'-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran]-4-yl]ethanone?
The canonical SMILES for 1-[(2R,3'aR,4R,7'aS)-spiro[3,4-dihydrochromene-2,3'-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran]-4-yl]ethanone is CC(=O)[C@@H]1C[C@@]2(OC[C@H]3CCCC[C@H]32)Oc2ccccc21.
What is the InChIKey of 1-[(2R,3'aR,4R,7'aS)-spiro[3,4-dihydrochromene-2,3'-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran]-4-yl]ethanone?
The InChIKey is KTLCWRMHWXUDFR-NOVWEMISSA-N. The full InChI is InChI=1S/C18H22O3/c1-12(19)15-10-18(21-17-9-5-3-7-14(15)17)16-8-4-2-6-13(16)11-20-18/h3,5,7,9,13,15-16H,2,4,6,8,10-11H2,1H3/t13-,15+,16-,18-/m1/s1.
What are the key properties of 1-[(2R,3'aR,4R,7'aS)-spiro[3,4-dihydrochromene-2,3'-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran]-4-yl]ethanone?
1-[(2R,3'aR,4R,7'aS)-spiro[3,4-dihydrochromene-2,3'-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran]-4-yl]ethanone has a molecular weight of 286.37 g/mol, XLogP of 3.67, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3'aR,4R,7'aS)-spiro[3,4-dihydrochromene-2,3'-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran]-4-yl]ethanone is sourced from PubChem (CID 164673284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).