CID 10093694

C20H22O8S — CID 10093694

IUPAC—
SMILESCOC(=O)C1(C(=O)OC)C[C@]2(C(=O)OC)CC[C][C@]2(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C20H22O8S/c1-26-15(21)18(16(22)27-2)12-19(17(23)28-3)10-7-11-20(19,13-18)29(24,25)14-8-5-4-6-9-14/h4-6,8-9H,7,10,12-13H2,1-3H3/t19-,20-/m0/s1
InChIKeyHQWVUEFCGZQWCI-PMACEKPBSA-N
MW422.46 g/mol
LogP1.36
Rot. Bonds5

About CID 10093694

CID 10093694 (PubChem CID 10093694) has the molecular formula C20H22O8S and a molecular weight of 422.46 g/mol.

Molecular Properties

Compound NameCID 10093694
PubChem CID10093694
Molecular FormulaC20H22O8S
Molecular Weight422.46 g/mol
Exact Mass422.10
IUPAC Name—
SMILESCOC(=O)C1(C(=O)OC)C[C@]2(C(=O)OC)CC[C][C@]2(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C20H22O8S/c1-26-15(21)18(16(22)27-2)12-19(17(23)28-3)10-7-11-20(19,13-18)29(24,25)14-8-5-4-6-9-14/h4-6,8-9H,7,10,12-13H2,1-3H3/t19-,20-/m0/s1
InChIKeyHQWVUEFCGZQWCI-PMACEKPBSA-N
XLogP1.36
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 10093694?
The IUPAC name of CID 10093694 (CID 10093694) is not available.
What is the SMILES notation for CID 10093694?
The canonical SMILES for CID 10093694 is COC(=O)C1(C(=O)OC)C[C@]2(C(=O)OC)CC[C][C@]2(S(=O)(=O)c2ccccc2)C1.
What is the InChIKey of CID 10093694?
The InChIKey is HQWVUEFCGZQWCI-PMACEKPBSA-N. The full InChI is InChI=1S/C20H22O8S/c1-26-15(21)18(16(22)27-2)12-19(17(23)28-3)10-7-11-20(19,13-18)29(24,25)14-8-5-4-6-9-14/h4-6,8-9H,7,10,12-13H2,1-3H3/t19-,20-/m0/s1.
What are the key properties of CID 10093694?
CID 10093694 has a molecular weight of 422.46 g/mol, XLogP of 1.36, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 10093694 is sourced from PubChem (CID 10093694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).