2-dispiro[2.0.24.13]heptan-7-ylethanol;2-dispiro[2.0.24.13]heptan-7-ylethyl methanesulfonate

C19H30O4S — CID 159833848

IUPAC2-dispiro[2.0.24.13]heptan-7-ylethanol;2-dispiro[2.0.24.13]heptan-7-ylethyl methanesulfonate
SMILESCS(=O)(=O)OCCC1C2(CC2)C12CC2.OCCC1C2(CC2)C12CC2
InChIInChI=1S/C10H16O3S.C9H14O/c1-14(11,12)13-7-2-8-9(3-4-9)10(8)5-6-10;10-6-1-7-8(2-3-8)9(7)4-5-9/h8H,2-7H2,1H3;7,10H,1-6H2
InChIKeyNNUMSUFYEJWWAE-UHFFFAOYSA-N
MW354.51 g/mol
LogP3.10
Rot. Bonds6

About 2-dispiro[2.0.24.13]heptan-7-ylethanol;2-dispiro[2.0.24.13]heptan-7-ylethyl methanesulfonate

2-dispiro[2.0.24.13]heptan-7-ylethanol;2-dispiro[2.0.24.13]heptan-7-ylethyl methanesulfonate (PubChem CID 159833848) has the molecular formula C19H30O4S and a molecular weight of 354.51 g/mol. Its IUPAC name is 2-dispiro[2.0.24.13]heptan-7-ylethanol;2-dispiro[2.0.24.13]heptan-7-ylethyl methanesulfonate.

Molecular Properties

Compound Name2-dispiro[2.0.24.13]heptan-7-ylethanol;2-dispiro[2.0.24.13]heptan-7-ylethyl methanesulfonate
PubChem CID159833848
Molecular FormulaC19H30O4S
Molecular Weight354.51 g/mol
Exact Mass354.19
IUPAC Name2-dispiro[2.0.24.13]heptan-7-ylethanol;2-dispiro[2.0.24.13]heptan-7-ylethyl methanesulfonate
SMILESCS(=O)(=O)OCCC1C2(CC2)C12CC2.OCCC1C2(CC2)C12CC2
InChIInChI=1S/C10H16O3S.C9H14O/c1-14(11,12)13-7-2-8-9(3-4-9)10(8)5-6-10;10-6-1-7-8(2-3-8)9(7)4-5-9/h8H,2-7H2,1H3;7,10H,1-6H2
InChIKeyNNUMSUFYEJWWAE-UHFFFAOYSA-N
XLogP3.10
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.51
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

1-O-tert-butyl 4-O-ethyl 3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazole-1,4-dicarboxylate;2-dispiro[2.0.24.13]heptan-7-ylethanol;2-dispiro[2.0.24.13]heptan-7-ylethyl methanesulfonate
CID 160916625
2-(oxiran-2-yl)ethyl methanesulfonate
CID 12689934
5-hydroxypentyl methanesulfonate
CID 19894604
2-cyclopent-3-en-1-ylethyl methanesulfonate
CID 87110896
2-(2-methylsulfonyloxyethyl)pyrrolidine-1-carboxylic acid
CID 87391725
2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl methanesulfonate
CID 86615867
2-[4-[2-(methylamino)ethyl]cyclohexyl]ethyl methanesulfonate;hydrochloride
CID 87926703
2-(2,2-dimethylpyrrolidin-3-yl)ethyl methanesulfonate
CID 150708671
3-(4,4-difluorocyclohexyl)propyl methanesulfonate
CID 142689451
2-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]ethyl methanesulfonate
CID 145095983
chromium;4-methylsulfonyloxybutyl methanesulfonate
CID 174784786
2-[(3R)-pyrrolidin-3-yl]ethyl methanesulfonate;hydrochloride
CID 71643128

Frequently Asked Questions

What is the IUPAC name of 2-dispiro[2.0.24.13]heptan-7-ylethanol;2-dispiro[2.0.24.13]heptan-7-ylethyl methanesulfonate?
The IUPAC name of 2-dispiro[2.0.24.13]heptan-7-ylethanol;2-dispiro[2.0.24.13]heptan-7-ylethyl methanesulfonate (CID 159833848) is 2-dispiro[2.0.24.13]heptan-7-ylethanol;2-dispiro[2.0.24.13]heptan-7-ylethyl methanesulfonate.
What is the SMILES notation for 2-dispiro[2.0.24.13]heptan-7-ylethanol;2-dispiro[2.0.24.13]heptan-7-ylethyl methanesulfonate?
The canonical SMILES for 2-dispiro[2.0.24.13]heptan-7-ylethanol;2-dispiro[2.0.24.13]heptan-7-ylethyl methanesulfonate is CS(=O)(=O)OCCC1C2(CC2)C12CC2.OCCC1C2(CC2)C12CC2.
What is the InChIKey of 2-dispiro[2.0.24.13]heptan-7-ylethanol;2-dispiro[2.0.24.13]heptan-7-ylethyl methanesulfonate?
The InChIKey is NNUMSUFYEJWWAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3S.C9H14O/c1-14(11,12)13-7-2-8-9(3-4-9)10(8)5-6-10;10-6-1-7-8(2-3-8)9(7)4-5-9/h8H,2-7H2,1H3;7,10H,1-6H2.
What are the key properties of 2-dispiro[2.0.24.13]heptan-7-ylethanol;2-dispiro[2.0.24.13]heptan-7-ylethyl methanesulfonate?
2-dispiro[2.0.24.13]heptan-7-ylethanol;2-dispiro[2.0.24.13]heptan-7-ylethyl methanesulfonate has a molecular weight of 354.51 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dispiro[2.0.24.13]heptan-7-ylethanol;2-dispiro[2.0.24.13]heptan-7-ylethyl methanesulfonate is sourced from PubChem (CID 159833848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).