CID 58932891

C19H30BO7S — CID 58932891

IUPAC—
SMILES[3H][B]SOCC(C)(C)[C@]1(OC)OC(CC=C)C/C(=C\C(=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/b13-11+/t14?,17-,19+/m0/s1/i20T
InChIKeyKFXANOAIPOBDGW-RZTLRVEYSA-N
MW415.33 g/mol
LogP2.62
Rot. Bonds11

About CID 58932891

CID 58932891 (PubChem CID 58932891) has the molecular formula C19H30BO7S and a molecular weight of 415.33 g/mol.

Molecular Properties

Compound NameCID 58932891
PubChem CID58932891
Molecular FormulaC19H30BO7S
Molecular Weight415.33 g/mol
Exact Mass415.19
IUPAC Name—
SMILES[3H][B]SOCC(C)(C)[C@]1(OC)OC(CC=C)C/C(=C\C(=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/b13-11+/t14?,17-,19+/m0/s1/i20T
InChIKeyKFXANOAIPOBDGW-RZTLRVEYSA-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 58932891?
The IUPAC name of CID 58932891 (CID 58932891) is not available.
What is the SMILES notation for CID 58932891?
The canonical SMILES for CID 58932891 is [3H][B]SOCC(C)(C)[C@]1(OC)OC(CC=C)C/C(=C\C(=O)OC)[C@@H]1OC(=O)CC.
What is the InChIKey of CID 58932891?
The InChIKey is KFXANOAIPOBDGW-RZTLRVEYSA-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/b13-11+/t14?,17-,19+/m0/s1/i20T.
What are the key properties of CID 58932891?
CID 58932891 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 58932891 is sourced from PubChem (CID 58932891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).