ethyl hydrogen sulfate;3-ethyl-1-methoxycyclohexa-2,4-dien-1-ol;2H-oxazine

C15H25NO7S — CID 175467699

IUPACethyl hydrogen sulfate;3-ethyl-1-methoxycyclohexa-2,4-dien-1-ol;2H-oxazine
SMILESC1=CNOC=C1.CCC1=CC(O)(OC)CC=C1.CCOS(=O)(=O)O
InChIInChI=1S/C9H14O2.C4H5NO.C2H6O4S/c1-3-8-5-4-6-9(10,7-8)11-2;1-2-4-6-5-3-1;1-2-6-7(3,4)5/h4-5,7,10H,3,6H2,1-2H3;1-5H;2H2,1H3,(H,3,4,5)
InChIKeyZQKSQDIMNPPIRW-UHFFFAOYSA-N
MW363.43 g/mol
LogP1.99
Rot. Bonds4

About ethyl hydrogen sulfate;3-ethyl-1-methoxycyclohexa-2,4-dien-1-ol;2H-oxazine

ethyl hydrogen sulfate;3-ethyl-1-methoxycyclohexa-2,4-dien-1-ol;2H-oxazine (PubChem CID 175467699) has the molecular formula C15H25NO7S and a molecular weight of 363.43 g/mol. Its IUPAC name is ethyl hydrogen sulfate;3-ethyl-1-methoxycyclohexa-2,4-dien-1-ol;2H-oxazine.

Molecular Properties

Compound Nameethyl hydrogen sulfate;3-ethyl-1-methoxycyclohexa-2,4-dien-1-ol;2H-oxazine
PubChem CID175467699
Molecular FormulaC15H25NO7S
Molecular Weight363.43 g/mol
Exact Mass363.14
IUPAC Nameethyl hydrogen sulfate;3-ethyl-1-methoxycyclohexa-2,4-dien-1-ol;2H-oxazine
SMILESC1=CNOC=C1.CCC1=CC(O)(OC)CC=C1.CCOS(=O)(=O)O
InChIInChI=1S/C9H14O2.C4H5NO.C2H6O4S/c1-3-8-5-4-6-9(10,7-8)11-2;1-2-4-6-5-3-1;1-2-6-7(3,4)5/h4-5,7,10H,3,6H2,1-2H3;1-5H;2H2,1H3,(H,3,4,5)
InChIKeyZQKSQDIMNPPIRW-UHFFFAOYSA-N
XLogP1.99
TPSA114.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.43
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl hydrogen sulfate;3-ethyl-1-methoxycyclohexa-2,4-dien-1-ol;2H-oxazine?
The IUPAC name of ethyl hydrogen sulfate;3-ethyl-1-methoxycyclohexa-2,4-dien-1-ol;2H-oxazine (CID 175467699) is ethyl hydrogen sulfate;3-ethyl-1-methoxycyclohexa-2,4-dien-1-ol;2H-oxazine.
What is the SMILES notation for ethyl hydrogen sulfate;3-ethyl-1-methoxycyclohexa-2,4-dien-1-ol;2H-oxazine?
The canonical SMILES for ethyl hydrogen sulfate;3-ethyl-1-methoxycyclohexa-2,4-dien-1-ol;2H-oxazine is C1=CNOC=C1.CCC1=CC(O)(OC)CC=C1.CCOS(=O)(=O)O.
What is the InChIKey of ethyl hydrogen sulfate;3-ethyl-1-methoxycyclohexa-2,4-dien-1-ol;2H-oxazine?
The InChIKey is ZQKSQDIMNPPIRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2.C4H5NO.C2H6O4S/c1-3-8-5-4-6-9(10,7-8)11-2;1-2-4-6-5-3-1;1-2-6-7(3,4)5/h4-5,7,10H,3,6H2,1-2H3;1-5H;2H2,1H3,(H,3,4,5).
What are the key properties of ethyl hydrogen sulfate;3-ethyl-1-methoxycyclohexa-2,4-dien-1-ol;2H-oxazine?
ethyl hydrogen sulfate;3-ethyl-1-methoxycyclohexa-2,4-dien-1-ol;2H-oxazine has a molecular weight of 363.43 g/mol, XLogP of 1.99, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl hydrogen sulfate;3-ethyl-1-methoxycyclohexa-2,4-dien-1-ol;2H-oxazine is sourced from PubChem (CID 175467699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).