bis(spiro[4H-1,3-benzodioxine-2,1'-cyclopentane]-4-ylmethyl) sulfate

C26H30O8S — CID 134279644

IUPACbis(spiro[4H-1,3-benzodioxine-2,1'-cyclopentane]-4-ylmethyl) sulfate
SMILESO=S(=O)(OCC1OC2(CCCC2)Oc2ccccc21)OCC1OC2(CCCC2)Oc2ccccc21
InChIInChI=1S/C26H30O8S/c27-35(28,29-17-23-19-9-1-3-11-21(19)31-25(33-23)13-5-6-14-25)30-18-24-20-10-2-4-12-22(20)32-26(34-24)15-7-8-16-26/h1-4,9-12,23-24H,5-8,13-18H2
InChIKeyBKOTXWKVNMWEQT-UHFFFAOYSA-N
MW502.59 g/mol
LogP5.11
Rot. Bonds6

About bis(spiro[4H-1,3-benzodioxine-2,1'-cyclopentane]-4-ylmethyl) sulfate

bis(spiro[4H-1,3-benzodioxine-2,1'-cyclopentane]-4-ylmethyl) sulfate (PubChem CID 134279644) has the molecular formula C26H30O8S and a molecular weight of 502.59 g/mol. Its IUPAC name is bis(spiro[4H-1,3-benzodioxine-2,1'-cyclopentane]-4-ylmethyl) sulfate.

Molecular Properties

Compound Namebis(spiro[4H-1,3-benzodioxine-2,1'-cyclopentane]-4-ylmethyl) sulfate
PubChem CID134279644
Molecular FormulaC26H30O8S
Molecular Weight502.59 g/mol
Exact Mass502.17
IUPAC Namebis(spiro[4H-1,3-benzodioxine-2,1'-cyclopentane]-4-ylmethyl) sulfate
SMILESO=S(=O)(OCC1OC2(CCCC2)Oc2ccccc21)OCC1OC2(CCCC2)Oc2ccccc21
InChIInChI=1S/C26H30O8S/c27-35(28,29-17-23-19-9-1-3-11-21(19)31-25(33-23)13-5-6-14-25)30-18-24-20-10-2-4-12-22(20)32-26(34-24)15-7-8-16-26/h1-4,9-12,23-24H,5-8,13-18H2
InChIKeyBKOTXWKVNMWEQT-UHFFFAOYSA-N
XLogP5.11
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.59
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[(4S)-spiro[4H-1,3-benzodioxine-2,1'-cyclopentane]-4-yl]methyl hydrogen sulfite
CID 134279625
[(4S)-spiro[4H-1,3-benzodioxine-2,1'-cyclopentane]-4-yl]methyl sulfite
CID 134279624
2-spiro[4H-1,3-benzodioxine-2,1'-cyclohexane]-4-ylethylsulfamic acid
CID 134279612
[(4S)-8-chlorospiro[4H-1,3-benzodioxine-2,1'-cyclohexane]-4-yl]methyl sulfamate
CID 122638233
[(4R)-8-chlorospiro[4H-1,3-benzodioxine-2,1'-cyclohexane]-4-yl]methylsulfamic acid
CID 134279607
[(4S)-8-chlorospiro[4H-1,3-benzodioxine-2,1'-cyclohexane]-4-yl]methylsulfamic acid
CID 134279606
(8-chlorospiro[4H-1,3-benzodioxine-2,1'-cyclohexane]-4-yl)methylsulfamic acid
CID 134279623
[3-(2-fluorophenyl)-1,4-dioxaspiro[4.4]nonan-2-yl]methyl sulfamate
CID 90026272
[(4S)-2,2-dimethyl-4H-1,3-benzodioxin-4-yl]methylsulfamic acid
CID 134279582
spiro[3H-1-benzofuran-2,1'-cyclopentane]-3-carbaldehyde
CID 117046108
spiro[4,5-dihydro-1,3-benzodioxepine-2,1'-cyclopentane]-4-ylmethyl 2,2-dimethylpropanoate
CID 118152710
tert-butyl-[[(4R)-2,2-dimethyl-4H-1,3-benzodioxin-4-yl]methoxy]-dimethylsilane
CID 140749012

Frequently Asked Questions

What is the IUPAC name of bis(spiro[4H-1,3-benzodioxine-2,1'-cyclopentane]-4-ylmethyl) sulfate?
The IUPAC name of bis(spiro[4H-1,3-benzodioxine-2,1'-cyclopentane]-4-ylmethyl) sulfate (CID 134279644) is bis(spiro[4H-1,3-benzodioxine-2,1'-cyclopentane]-4-ylmethyl) sulfate.
What is the SMILES notation for bis(spiro[4H-1,3-benzodioxine-2,1'-cyclopentane]-4-ylmethyl) sulfate?
The canonical SMILES for bis(spiro[4H-1,3-benzodioxine-2,1'-cyclopentane]-4-ylmethyl) sulfate is O=S(=O)(OCC1OC2(CCCC2)Oc2ccccc21)OCC1OC2(CCCC2)Oc2ccccc21.
What is the InChIKey of bis(spiro[4H-1,3-benzodioxine-2,1'-cyclopentane]-4-ylmethyl) sulfate?
The InChIKey is BKOTXWKVNMWEQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30O8S/c27-35(28,29-17-23-19-9-1-3-11-21(19)31-25(33-23)13-5-6-14-25)30-18-24-20-10-2-4-12-22(20)32-26(34-24)15-7-8-16-26/h1-4,9-12,23-24H,5-8,13-18H2.
What are the key properties of bis(spiro[4H-1,3-benzodioxine-2,1'-cyclopentane]-4-ylmethyl) sulfate?
bis(spiro[4H-1,3-benzodioxine-2,1'-cyclopentane]-4-ylmethyl) sulfate has a molecular weight of 502.59 g/mol, XLogP of 5.11, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(spiro[4H-1,3-benzodioxine-2,1'-cyclopentane]-4-ylmethyl) sulfate is sourced from PubChem (CID 134279644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).