1',1'-bis(hydroxymethyl)spiro[2,4-benzodioxepine-3,4'-cyclohexane]-1,5-dione

C16H18O6 — CID 171775217

IUPAC1',1'-bis(hydroxymethyl)spiro[2,4-benzodioxepine-3,4'-cyclohexane]-1,5-dione
SMILESO=C1OC2(CCC(CO)(CO)CC2)OC(=O)c2ccccc21
InChIInChI=1S/C16H18O6/c17-9-15(10-18)5-7-16(8-6-15)21-13(19)11-3-1-2-4-12(11)14(20)22-16/h1-4,17-18H,5-10H2
InChIKeyNPOPLTAHGOGYHT-UHFFFAOYSA-N
MW306.31 g/mol
LogP1.26
Rot. Bonds2

About 1',1'-bis(hydroxymethyl)spiro[2,4-benzodioxepine-3,4'-cyclohexane]-1,5-dione

1',1'-bis(hydroxymethyl)spiro[2,4-benzodioxepine-3,4'-cyclohexane]-1,5-dione (PubChem CID 171775217) has the molecular formula C16H18O6 and a molecular weight of 306.31 g/mol. Its IUPAC name is 1',1'-bis(hydroxymethyl)spiro[2,4-benzodioxepine-3,4'-cyclohexane]-1,5-dione.

Molecular Properties

Compound Name1',1'-bis(hydroxymethyl)spiro[2,4-benzodioxepine-3,4'-cyclohexane]-1,5-dione
PubChem CID171775217
Molecular FormulaC16H18O6
Molecular Weight306.31 g/mol
Exact Mass306.11
IUPAC Name1',1'-bis(hydroxymethyl)spiro[2,4-benzodioxepine-3,4'-cyclohexane]-1,5-dione
SMILESO=C1OC2(CCC(CO)(CO)CC2)OC(=O)c2ccccc21
InChIInChI=1S/C16H18O6/c17-9-15(10-18)5-7-16(8-6-15)21-13(19)11-3-1-2-4-12(11)14(20)22-16/h1-4,17-18H,5-10H2
InChIKeyNPOPLTAHGOGYHT-UHFFFAOYSA-N
XLogP1.26
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.31
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

spiro[1,3-benzodioxine-2,1'-cyclopentane]-4-one
CID 155387781
spiro[1,3-benzodioxine-2,1'-cyclooctane]-4-one
CID 172559881
[4-(hydroxymethyl)spiro[bicyclo[2.2.1]heptane-7,9'-fluorene]-1-yl]methanol
CID 58112679
2-[[1-(hydroxymethyl)cyclopentyl]methyl]isoindole-1,3-dione
CID 71756779
2-(hydroxymethyl)-2-methyl-3H-chromen-4-one
CID 121218657
1-oxospiro[4H-isochromene-3,1'-cyclohexane]-4-carboxylic acid
CID 16745307
2-[1-[(2-phenylphenoxy)methyl]cyclopropyl]acetic acid
CID 65497398
2-(3-ethyl-1,4-dioxoisochromen-3-yl)prop-2-enoic acid
CID 18974183
(4S)-1-oxospiro[4H-isochromene-3,1'-cyclohexane]-4-carboxylic acid
CID 102320127
3-(1,3-dioxoisoindol-2-yl)-N-[[4-(hydroxymethyl)oxan-4-yl]methyl]propanamide
CID 110292740
1'-(2-phenoxyacetyl)spiro[2-benzofuran-3,4'-piperidine]-1-one
CID 90618073
4-benzyl-4-(hydroxymethyl)cyclohexan-1-one
CID 21433535

Frequently Asked Questions

What is the IUPAC name of 1',1'-bis(hydroxymethyl)spiro[2,4-benzodioxepine-3,4'-cyclohexane]-1,5-dione?
The IUPAC name of 1',1'-bis(hydroxymethyl)spiro[2,4-benzodioxepine-3,4'-cyclohexane]-1,5-dione (CID 171775217) is 1',1'-bis(hydroxymethyl)spiro[2,4-benzodioxepine-3,4'-cyclohexane]-1,5-dione.
What is the SMILES notation for 1',1'-bis(hydroxymethyl)spiro[2,4-benzodioxepine-3,4'-cyclohexane]-1,5-dione?
The canonical SMILES for 1',1'-bis(hydroxymethyl)spiro[2,4-benzodioxepine-3,4'-cyclohexane]-1,5-dione is O=C1OC2(CCC(CO)(CO)CC2)OC(=O)c2ccccc21.
What is the InChIKey of 1',1'-bis(hydroxymethyl)spiro[2,4-benzodioxepine-3,4'-cyclohexane]-1,5-dione?
The InChIKey is NPOPLTAHGOGYHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O6/c17-9-15(10-18)5-7-16(8-6-15)21-13(19)11-3-1-2-4-12(11)14(20)22-16/h1-4,17-18H,5-10H2.
What are the key properties of 1',1'-bis(hydroxymethyl)spiro[2,4-benzodioxepine-3,4'-cyclohexane]-1,5-dione?
1',1'-bis(hydroxymethyl)spiro[2,4-benzodioxepine-3,4'-cyclohexane]-1,5-dione has a molecular weight of 306.31 g/mol, XLogP of 1.26, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1',1'-bis(hydroxymethyl)spiro[2,4-benzodioxepine-3,4'-cyclohexane]-1,5-dione is sourced from PubChem (CID 171775217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).