CID 160973660

C32H50B2O13S2 — CID 160973660

IUPAC—
SMILESCOC(=O)C=O.[3H][B]SOCC(C)(C)[C@]1(OC)O[C@H](CC=C)C/C(=C\C(=O)OC)C1=O.[3H][B]SOCC(C)(C)[C@]1(OC)O[C@H](CC=C)CCC1=O
InChIInChI=1S/C16H24BO6S.C13H22BO4S.C3H4O3/c1-6-7-12-8-11(9-13(18)20-4)14(19)16(21-5,23-12)15(2,3)10-22-24-17;1-5-6-10-7-8-11(15)13(16-4,18-10)12(2,3)9-17-19-14;1-6-3(5)2-4/h6,9,12,17H,1,7-8,10H2,2-5H3;5,10,14H,1,6-9H2,2-4H3;2H,1H3/b11-9+;;/t12-,16-;10-,13-;/m11./s1/i17T;14T;
InChIKeyOKTISEYJFBZIDM-IBUZFOIVSA-N
MW732.51 g/mol
LogP3.39
Rot. Bonds18

About CID 160973660

CID 160973660 (PubChem CID 160973660) has the molecular formula C32H50B2O13S2 and a molecular weight of 732.51 g/mol.

Molecular Properties

Compound NameCID 160973660
PubChem CID160973660
Molecular FormulaC32H50B2O13S2
Molecular Weight732.51 g/mol
Exact Mass732.30
IUPAC Name—
SMILESCOC(=O)C=O.[3H][B]SOCC(C)(C)[C@]1(OC)O[C@H](CC=C)C/C(=C\C(=O)OC)C1=O.[3H][B]SOCC(C)(C)[C@]1(OC)O[C@H](CC=C)CCC1=O
InChIInChI=1S/C16H24BO6S.C13H22BO4S.C3H4O3/c1-6-7-12-8-11(9-13(18)20-4)14(19)16(21-5,23-12)15(2,3)10-22-24-17;1-5-6-10-7-8-11(15)13(16-4,18-10)12(2,3)9-17-19-14;1-6-3(5)2-4/h6,9,12,17H,1,7-8,10H2,2-5H3;5,10,14H,1,6-9H2,2-4H3;2H,1H3/b11-9+;;/t12-,16-;10-,13-;/m11./s1/i17T;14T;
InChIKeyOKTISEYJFBZIDM-IBUZFOIVSA-N
XLogP3.39
TPSA159.19 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds18
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.51
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

CID 59116791
CID 59116791
CID 58932795
CID 58932795
CID 59116790
CID 59116790
CID 59116808
CID 59116808
[(2S,3S,4E,6R)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-prop-2-enyloxan-3-yl] octanoate;methyl (2E)-2-[(2S,6R)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-methyl-3-oxo-6-prop-2-enyloxan-4-ylidene]acetate
CID 161016893
[(2S,3S,6R)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-prop-2-enyloxan-3-yl] octanoate
CID 91061965
[(2S,3S)-4-(2-methoxy-2-oxoethylidene)-2-methyl-2-(2-methyl-1-oxopropan-2-yl)-6-prop-2-enyloxan-3-yl] propanoate
CID 90928032
tert-butyl 2-[(4R,6R)-2,2-dimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]acetate
CID 132509998
methyl (1S,5R,7S)-2,6-dioxo-7-prop-2-enylspiro[bicyclo[3.2.1]octane-8,1'-cyclopropane]-1-carboxylate
CID 10587555
methyl 2-[(4R,8R)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]spiro[2.5]octan-6-ylidene]acetate
CID 66750406
methyl (2E)-2-[5-(iodomethyl)oxolan-2-ylidene]acetate
CID 11161842
(E)-4-[(2S,6S)-6-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxymethoxy)butyl]-2-methoxy-3-oxooxan-2-yl]-4-methylpent-2-enethioic S-acid
CID 87214112

Frequently Asked Questions

What is the IUPAC name of CID 160973660?
The IUPAC name of CID 160973660 (CID 160973660) is not available.
What is the SMILES notation for CID 160973660?
The canonical SMILES for CID 160973660 is COC(=O)C=O.[3H][B]SOCC(C)(C)[C@]1(OC)O[C@H](CC=C)C/C(=C\C(=O)OC)C1=O.[3H][B]SOCC(C)(C)[C@]1(OC)O[C@H](CC=C)CCC1=O.
What is the InChIKey of CID 160973660?
The InChIKey is OKTISEYJFBZIDM-IBUZFOIVSA-N. The full InChI is InChI=1S/C16H24BO6S.C13H22BO4S.C3H4O3/c1-6-7-12-8-11(9-13(18)20-4)14(19)16(21-5,23-12)15(2,3)10-22-24-17;1-5-6-10-7-8-11(15)13(16-4,18-10)12(2,3)9-17-19-14;1-6-3(5)2-4/h6,9,12,17H,1,7-8,10H2,2-5H3;5,10,14H,1,6-9H2,2-4H3;2H,1H3/b11-9+;;/t12-,16-;10-,13-;/m11./s1/i17T;14T;.
What are the key properties of CID 160973660?
CID 160973660 has a molecular weight of 732.51 g/mol, XLogP of 3.39, 18 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160973660 is sourced from PubChem (CID 160973660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).