CID 160927932

C51H56O9S2 — CID 160927932

IUPAC—
SMILESC.COc1cc(O)ccc1/C=C/C(=O)c1ccc(O)c(CC=C(C)C)c1O.COc1cc(OCc2ccccc2)ccc1/C=C/C(=O)c1ccc(C)c(CC=C(C)C)c1O.S=S
InChIInChI=1S/C29H30O4.C21H22O5.CH4.S2/c1-20(2)10-15-25-21(3)11-16-26(29(25)31)27(30)17-13-23-12-14-24(18-28(23)32-4)33-19-22-8-6-5-7-9-22;1-13(2)4-8-16-19(24)11-9-17(21(16)25)18(23)10-6-14-5-7-15(22)12-20(14)26-3;;1-2/h5-14,16-18,31H,15,19H2,1-4H3;4-7,9-12,22,24-25H,8H2,1-3H3;1H4;/b17-13+;10-6+;;
InChIKeySSWRNRUEAXRVRI-WOXCKPBPSA-N
MW877.13 g/mol
LogP11.54
Rot. Bonds15

About CID 160927932

CID 160927932 (PubChem CID 160927932) has the molecular formula C51H56O9S2 and a molecular weight of 877.13 g/mol.

Molecular Properties

Compound NameCID 160927932
PubChem CID160927932
Molecular FormulaC51H56O9S2
Molecular Weight877.13 g/mol
Exact Mass876.34
IUPAC Name—
SMILESC.COc1cc(O)ccc1/C=C/C(=O)c1ccc(O)c(CC=C(C)C)c1O.COc1cc(OCc2ccccc2)ccc1/C=C/C(=O)c1ccc(C)c(CC=C(C)C)c1O.S=S
InChIInChI=1S/C29H30O4.C21H22O5.CH4.S2/c1-20(2)10-15-25-21(3)11-16-26(29(25)31)27(30)17-13-23-12-14-24(18-28(23)32-4)33-19-22-8-6-5-7-9-22;1-13(2)4-8-16-19(24)11-9-17(21(16)25)18(23)10-6-14-5-7-15(22)12-20(14)26-3;;1-2/h5-14,16-18,31H,15,19H2,1-4H3;4-7,9-12,22,24-25H,8H2,1-3H3;1H4;/b17-13+;10-6+;;
InChIKeySSWRNRUEAXRVRI-WOXCKPBPSA-N
XLogP11.54
TPSA142.75 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500877.13
LogP ≤ 511.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-[2-hydroxy-4-methyl-3-(3-methylbut-2-enyl)phenyl]-3-(4-methoxy-2-phenylmethoxyphenyl)prop-2-en-1-one
CID 158805588
3-(2-hydroxy-4-phenylmethoxyphenyl)-1-(2-methoxy-4-phenylmethoxyphenyl)prop-2-en-1-one
CID 139826440
1-(2,4-dimethoxyphenyl)-3-(2-hydroxy-4-phenylmethoxyphenyl)prop-2-en-1-one
CID 139826677
1,3-bis(4-hydroxy-2-phenylmethoxyphenyl)prop-2-en-1-one
CID 139808020
3-(4-ethoxy-2-phenylmethoxyphenyl)-1-(2-methoxy-4-phenylmethoxyphenyl)prop-2-en-1-one
CID 139826426
1-(4-ethoxy-2-methoxyphenyl)-3-(2-hydroxy-4-phenylmethoxyphenyl)prop-2-en-1-one
CID 139826653
(E)-1-(2-hydroxyphenyl)-3-(4-methoxy-2-phenylmethoxyphenyl)prop-2-en-1-one
CID 15887379
1-(2-ethoxy-4-phenylmethoxyphenyl)-3-(4-methoxy-2-phenylmethoxyphenyl)prop-2-en-1-one
CID 139826595
3-(2-ethoxy-4-methoxyphenyl)-1-(2-ethoxy-4-phenylmethoxyphenyl)prop-2-en-1-one
CID 139826570
3-[2,4-bis(phenylmethoxy)phenyl]-1-(2,4-diethoxyphenyl)prop-2-en-1-one
CID 139826532
(E)-1-(2-hydroxy-4-methoxyphenyl)-3-(2-phenylmethoxyphenyl)prop-2-en-1-one
CID 15887380
1,3-bis(2-ethoxy-4-phenylmethoxyphenyl)prop-2-en-1-one
CID 139826690

Frequently Asked Questions

What is the IUPAC name of CID 160927932?
The IUPAC name of CID 160927932 (CID 160927932) is not available.
What is the SMILES notation for CID 160927932?
The canonical SMILES for CID 160927932 is C.COc1cc(O)ccc1/C=C/C(=O)c1ccc(O)c(CC=C(C)C)c1O.COc1cc(OCc2ccccc2)ccc1/C=C/C(=O)c1ccc(C)c(CC=C(C)C)c1O.S=S.
What is the InChIKey of CID 160927932?
The InChIKey is SSWRNRUEAXRVRI-WOXCKPBPSA-N. The full InChI is InChI=1S/C29H30O4.C21H22O5.CH4.S2/c1-20(2)10-15-25-21(3)11-16-26(29(25)31)27(30)17-13-23-12-14-24(18-28(23)32-4)33-19-22-8-6-5-7-9-22;1-13(2)4-8-16-19(24)11-9-17(21(16)25)18(23)10-6-14-5-7-15(22)12-20(14)26-3;;1-2/h5-14,16-18,31H,15,19H2,1-4H3;4-7,9-12,22,24-25H,8H2,1-3H3;1H4;/b17-13+;10-6+;;.
What are the key properties of CID 160927932?
CID 160927932 has a molecular weight of 877.13 g/mol, XLogP of 11.54, 15 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160927932 is sourced from PubChem (CID 160927932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).