1-[(3R,5'S)-5'-(hydroxymethyl)spiro[1,4-dihydroisochromene-3,2'-oxolane]-5-yl]ethanone

C15H18O4 — CID 142437647

IUPAC1-[(3R,5'S)-5'-(hydroxymethyl)spiro[1,4-dihydroisochromene-3,2'-oxolane]-5-yl]ethanone
SMILESCC(=O)c1cccc2c1C[C@]1(CC[C@@H](CO)O1)OC2
InChIInChI=1S/C15H18O4/c1-10(17)13-4-2-3-11-9-18-15(7-14(11)13)6-5-12(8-16)19-15/h2-4,12,16H,5-9H2,1H3/t12-,15+/m0/s1
InChIKeyMIDIRFDHQXYCKP-SWLSCSKDSA-N
MW262.30 g/mol
LogP1.83
Rot. Bonds2

About 1-[(3R,5'S)-5'-(hydroxymethyl)spiro[1,4-dihydroisochromene-3,2'-oxolane]-5-yl]ethanone

1-[(3R,5'S)-5'-(hydroxymethyl)spiro[1,4-dihydroisochromene-3,2'-oxolane]-5-yl]ethanone (PubChem CID 142437647) has the molecular formula C15H18O4 and a molecular weight of 262.30 g/mol. Its IUPAC name is 1-[(3R,5'S)-5'-(hydroxymethyl)spiro[1,4-dihydroisochromene-3,2'-oxolane]-5-yl]ethanone.

Molecular Properties

Compound Name1-[(3R,5'S)-5'-(hydroxymethyl)spiro[1,4-dihydroisochromene-3,2'-oxolane]-5-yl]ethanone
PubChem CID142437647
Molecular FormulaC15H18O4
Molecular Weight262.30 g/mol
Exact Mass262.12
IUPAC Name1-[(3R,5'S)-5'-(hydroxymethyl)spiro[1,4-dihydroisochromene-3,2'-oxolane]-5-yl]ethanone
SMILESCC(=O)c1cccc2c1C[C@]1(CC[C@@H](CO)O1)OC2
InChIInChI=1S/C15H18O4/c1-10(17)13-4-2-3-11-9-18-15(7-14(11)13)6-5-12(8-16)19-15/h2-4,12,16H,5-9H2,1H3/t12-,15+/m0/s1
InChIKeyMIDIRFDHQXYCKP-SWLSCSKDSA-N
XLogP1.83
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(3R,5'S)-5'-(hydroxymethyl)spiro[1,4-dihydroisochromene-3,2'-oxolane]-5-yl]ethanone with MolForge

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Related Compounds

1-spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-ylethanone
CID 144506511
(3S,3'S,5'S)-3'-hydroxy-5'-(hydroxymethyl)spiro[1,4-dihydroisochromene-3,2'-oxolane]-5-carbaldehyde
CID 142437657
1-(4,4-difluoro-1,3-dihydroisochromen-8-yl)ethanone
CID 155687037
2-methylbenzene-1,3-dicarboxylic acid;oxiran-2-ylmethanol
CID 161273560
1-[6-(4-amino-1,2-oxazol-3-yl)-5,6,7,8-tetrahydronaphthalen-1-yl]ethanone
CID 139770437
2-[(5,5-dimethyloxolan-2-yl)methyl]-1,3-dihydroindene-2-carboxylic acid
CID 116525028
3-[(5,5-dimethyloxolan-2-yl)methylsulfonyl]-2-methylbenzoic acid
CID 116522433
N-[[(3R)-8-methyl-1,4-dioxaspiro[4.5]decan-3-yl]methyl]-3-oxo-4H-1,4-benzoxazine-8-carboxamide
CID 97338612
1-(2-sulfanylidene-4H-1,3-benzodioxin-8-yl)ethanone
CID 84780162
1-(2-sulfanylidene-4H-1,3-benzodioxin-5-yl)ethanone
CID 84780163
1-(2-cyclopentyloxy-3-methylphenyl)ethanone
CID 82079338
1-(5,6,7,8-tetrahydronaphthalen-1-yl)propan-1-one
CID 14994244

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,5'S)-5'-(hydroxymethyl)spiro[1,4-dihydroisochromene-3,2'-oxolane]-5-yl]ethanone?
The IUPAC name of 1-[(3R,5'S)-5'-(hydroxymethyl)spiro[1,4-dihydroisochromene-3,2'-oxolane]-5-yl]ethanone (CID 142437647) is 1-[(3R,5'S)-5'-(hydroxymethyl)spiro[1,4-dihydroisochromene-3,2'-oxolane]-5-yl]ethanone.
What is the SMILES notation for 1-[(3R,5'S)-5'-(hydroxymethyl)spiro[1,4-dihydroisochromene-3,2'-oxolane]-5-yl]ethanone?
The canonical SMILES for 1-[(3R,5'S)-5'-(hydroxymethyl)spiro[1,4-dihydroisochromene-3,2'-oxolane]-5-yl]ethanone is CC(=O)c1cccc2c1C[C@]1(CC[C@@H](CO)O1)OC2.
What is the InChIKey of 1-[(3R,5'S)-5'-(hydroxymethyl)spiro[1,4-dihydroisochromene-3,2'-oxolane]-5-yl]ethanone?
The InChIKey is MIDIRFDHQXYCKP-SWLSCSKDSA-N. The full InChI is InChI=1S/C15H18O4/c1-10(17)13-4-2-3-11-9-18-15(7-14(11)13)6-5-12(8-16)19-15/h2-4,12,16H,5-9H2,1H3/t12-,15+/m0/s1.
What are the key properties of 1-[(3R,5'S)-5'-(hydroxymethyl)spiro[1,4-dihydroisochromene-3,2'-oxolane]-5-yl]ethanone?
1-[(3R,5'S)-5'-(hydroxymethyl)spiro[1,4-dihydroisochromene-3,2'-oxolane]-5-yl]ethanone has a molecular weight of 262.30 g/mol, XLogP of 1.83, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,5'S)-5'-(hydroxymethyl)spiro[1,4-dihydroisochromene-3,2'-oxolane]-5-yl]ethanone is sourced from PubChem (CID 142437647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).