[2-hydroxy-2-(2-hydroxy-1,5,12-trimethyl-11-oxo-10-oxatetracyclo[7.6.1.02,7.012,16]hexadec-7-en-5-yl)ethyl] hydrogen sulfate

C20H30O8S — CID 162851174

IUPAC[2-hydroxy-2-(2-hydroxy-1,5,12-trimethyl-11-oxo-10-oxatetracyclo[7.6.1.02,7.012,16]hexadec-7-en-5-yl)ethyl] hydrogen sulfate
SMILESCC1(C(O)COS(=O)(=O)O)CCC2(O)C(=CC3OC(=O)C4(C)CCCC2(C)C34)C1
InChIInChI=1S/C20H30O8S/c1-17(14(21)11-27-29(24,25)26)7-8-20(23)12(10-17)9-13-15-18(2,16(22)28-13)5-4-6-19(15,20)3/h9,13-15,21,23H,4-8,10-11H2,1-3H3,(H,24,25,26)
InChIKeyJZLLZWSDWGNULG-UHFFFAOYSA-N
MW430.52 g/mol
LogP1.77
Rot. Bonds4

About [2-hydroxy-2-(2-hydroxy-1,5,12-trimethyl-11-oxo-10-oxatetracyclo[7.6.1.02,7.012,16]hexadec-7-en-5-yl)ethyl] hydrogen sulfate

[2-hydroxy-2-(2-hydroxy-1,5,12-trimethyl-11-oxo-10-oxatetracyclo[7.6.1.02,7.012,16]hexadec-7-en-5-yl)ethyl] hydrogen sulfate (PubChem CID 162851174) has the molecular formula C20H30O8S and a molecular weight of 430.52 g/mol. Its IUPAC name is [2-hydroxy-2-(2-hydroxy-1,5,12-trimethyl-11-oxo-10-oxatetracyclo[7.6.1.02,7.012,16]hexadec-7-en-5-yl)ethyl] hydrogen sulfate.

Molecular Properties

Compound Name[2-hydroxy-2-(2-hydroxy-1,5,12-trimethyl-11-oxo-10-oxatetracyclo[7.6.1.02,7.012,16]hexadec-7-en-5-yl)ethyl] hydrogen sulfate
PubChem CID162851174
Molecular FormulaC20H30O8S
Molecular Weight430.52 g/mol
Exact Mass430.17
IUPAC Name[2-hydroxy-2-(2-hydroxy-1,5,12-trimethyl-11-oxo-10-oxatetracyclo[7.6.1.02,7.012,16]hexadec-7-en-5-yl)ethyl] hydrogen sulfate
SMILESCC1(C(O)COS(=O)(=O)O)CCC2(O)C(=CC3OC(=O)C4(C)CCCC2(C)C34)C1
InChIInChI=1S/C20H30O8S/c1-17(14(21)11-27-29(24,25)26)7-8-20(23)12(10-17)9-13-15-18(2,16(22)28-13)5-4-6-19(15,20)3/h9,13-15,21,23H,4-8,10-11H2,1-3H3,(H,24,25,26)
InChIKeyJZLLZWSDWGNULG-UHFFFAOYSA-N
XLogP1.77
TPSA130.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.52
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [2-hydroxy-2-(2-hydroxy-1,5,12-trimethyl-11-oxo-10-oxatetracyclo[7.6.1.02,7.012,16]hexadec-7-en-5-yl)ethyl] hydrogen sulfate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-2-(2-hydroxy-1,5,12-trimethyl-11-oxo-10-oxatetracyclo[7.6.1.02,7.012,16]hexadec-7-en-5-yl)ethyl] hydrogen sulfate?
The IUPAC name of [2-hydroxy-2-(2-hydroxy-1,5,12-trimethyl-11-oxo-10-oxatetracyclo[7.6.1.02,7.012,16]hexadec-7-en-5-yl)ethyl] hydrogen sulfate (CID 162851174) is [2-hydroxy-2-(2-hydroxy-1,5,12-trimethyl-11-oxo-10-oxatetracyclo[7.6.1.02,7.012,16]hexadec-7-en-5-yl)ethyl] hydrogen sulfate.
What is the SMILES notation for [2-hydroxy-2-(2-hydroxy-1,5,12-trimethyl-11-oxo-10-oxatetracyclo[7.6.1.02,7.012,16]hexadec-7-en-5-yl)ethyl] hydrogen sulfate?
The canonical SMILES for [2-hydroxy-2-(2-hydroxy-1,5,12-trimethyl-11-oxo-10-oxatetracyclo[7.6.1.02,7.012,16]hexadec-7-en-5-yl)ethyl] hydrogen sulfate is CC1(C(O)COS(=O)(=O)O)CCC2(O)C(=CC3OC(=O)C4(C)CCCC2(C)C34)C1.
What is the InChIKey of [2-hydroxy-2-(2-hydroxy-1,5,12-trimethyl-11-oxo-10-oxatetracyclo[7.6.1.02,7.012,16]hexadec-7-en-5-yl)ethyl] hydrogen sulfate?
The InChIKey is JZLLZWSDWGNULG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O8S/c1-17(14(21)11-27-29(24,25)26)7-8-20(23)12(10-17)9-13-15-18(2,16(22)28-13)5-4-6-19(15,20)3/h9,13-15,21,23H,4-8,10-11H2,1-3H3,(H,24,25,26).
What are the key properties of [2-hydroxy-2-(2-hydroxy-1,5,12-trimethyl-11-oxo-10-oxatetracyclo[7.6.1.02,7.012,16]hexadec-7-en-5-yl)ethyl] hydrogen sulfate?
[2-hydroxy-2-(2-hydroxy-1,5,12-trimethyl-11-oxo-10-oxatetracyclo[7.6.1.02,7.012,16]hexadec-7-en-5-yl)ethyl] hydrogen sulfate has a molecular weight of 430.52 g/mol, XLogP of 1.77, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-2-(2-hydroxy-1,5,12-trimethyl-11-oxo-10-oxatetracyclo[7.6.1.02,7.012,16]hexadec-7-en-5-yl)ethyl] hydrogen sulfate is sourced from PubChem (CID 162851174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).