CID 90836020

C19H30BO7S — CID 90836020

IUPAC—
SMILES[3H][B]SOCC(C)(C)[C@]1(OC)OC(CC=C)CC(=CC(=O)OC)[C@@H]1OC(=O)CC
InChIInChI=1S/C19H30BO7S/c1-7-9-14-10-13(11-16(22)23-5)17(26-15(21)8-2)19(24-6,27-14)18(3,4)12-25-28-20/h7,11,14,17,20H,1,8-10,12H2,2-6H3/t14?,17-,19+/m0/s1/i20T
InChIKeyKFXANOAIPOBDGW-IHIDERFKSA-N
MW415.33 g/mol
LogP2.62
Rot. Bonds11

About CID 90836020

CID 90836020 (PubChem CID 90836020) has the molecular formula C19H30BO7S and a molecular weight of 415.33 g/mol.

Molecular Properties

Compound NameCID 90836020
PubChem CID90836020
Molecular FormulaC19H30BO7S
Molecular Weight415.33 g/mol
Exact Mass415.19
IUPAC Name—
SMILES[3H][B]SOCC(C)(C)[C@]1(OC)OC(CC=C)CC(=CC(=O)OC)[C@@H]1OC(=O)CC
InChIInChI=1S/C19H30BO7S/c1-7-9-14-10-13(11-16(22)23-5)17(26-15(21)8-2)19(24-6,27-14)18(3,4)12-25-28-20/h7,11,14,17,20H,1,8-10,12H2,2-6H3/t14?,17-,19+/m0/s1/i20T
InChIKeyKFXANOAIPOBDGW-IHIDERFKSA-N
XLogP2.62
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.33
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 90836020?
The IUPAC name of CID 90836020 (CID 90836020) is not available.
What is the SMILES notation for CID 90836020?
The canonical SMILES for CID 90836020 is [3H][B]SOCC(C)(C)[C@]1(OC)OC(CC=C)CC(=CC(=O)OC)[C@@H]1OC(=O)CC.
What is the InChIKey of CID 90836020?
The InChIKey is KFXANOAIPOBDGW-IHIDERFKSA-N. The full InChI is InChI=1S/C19H30BO7S/c1-7-9-14-10-13(11-16(22)23-5)17(26-15(21)8-2)19(24-6,27-14)18(3,4)12-25-28-20/h7,11,14,17,20H,1,8-10,12H2,2-6H3/t14?,17-,19+/m0/s1/i20T.
What are the key properties of CID 90836020?
CID 90836020 has a molecular weight of 415.33 g/mol, XLogP of 2.62, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90836020 is sourced from PubChem (CID 90836020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).