CID 54094713

C31H47O10SSi — CID 54094713

IUPAC—
SMILESCCCOc1c(OC)cc(C(O)CCC(O)c2cc(OC)c(OC)c(OC)c2)cc1S(=O)(=O)C(C)(C)C(O[Si])C(C)(C)C
InChIInChI=1S/C31H47O10SSi/c1-11-14-40-28-25(38-9)17-20(18-26(28)42(34,35)31(5,6)29(41-43)30(2,3)4)22(33)13-12-21(32)19-15-23(36-7)27(39-10)24(16-19)37-8/h15-18,21-22,29,32-33H,11-14H2,1-10H3
InChIKeyIJZJWQMAXJXGLX-UHFFFAOYSA-N
MW639.86 g/mol
LogP5.12
Rot. Bonds16

About CID 54094713

CID 54094713 (PubChem CID 54094713) has the molecular formula C31H47O10SSi and a molecular weight of 639.86 g/mol.

Molecular Properties

Compound NameCID 54094713
PubChem CID54094713
Molecular FormulaC31H47O10SSi
Molecular Weight639.86 g/mol
Exact Mass639.27
IUPAC Name—
SMILESCCCOc1c(OC)cc(C(O)CCC(O)c2cc(OC)c(OC)c(OC)c2)cc1S(=O)(=O)C(C)(C)C(O[Si])C(C)(C)C
InChIInChI=1S/C31H47O10SSi/c1-11-14-40-28-25(38-9)17-20(18-26(28)42(34,35)31(5,6)29(41-43)30(2,3)4)22(33)13-12-21(32)19-15-23(36-7)27(39-10)24(16-19)37-8/h15-18,21-22,29,32-33H,11-14H2,1-10H3
InChIKeyIJZJWQMAXJXGLX-UHFFFAOYSA-N
XLogP5.12
TPSA129.98 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.86
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze CID 54094713 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-hydroxy-4-(3-iodo-5-methoxy-4-propoxyphenyl)butanoic acid
CID 14828591
2-methoxy-1-(3,4,5-trimethoxyphenyl)ethanol
CID 79566976
2-sulfanyl-1-(3,4,5-trimethoxyphenyl)ethanol
CID 116830062
(2R,5S)-2-(3-methoxy-5-methylsulfonyl-4-propoxyphenyl)-5-(3,4,5-trimethoxyphenyl)oxolane
CID 14176325
1-[4-(1-hydroxyethoxy)-3-iodo-5-methoxyphenyl]-4-(3,4,5-trimethoxyphenyl)butane-1,4-diol
CID 18467385
1-(4-ethoxy-3,5-dimethoxyphenyl)propan-1-ol
CID 83950833
1-[3-methylsulfonyl-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propan-2-one
CID 139747589
2-(propan-2-ylamino)-1-(3,4,5-trimethoxyphenyl)ethanol
CID 62773539
1-[3-(2-oxopropylsulfonyl)-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propan-2-one
CID 18642276
(2R)-2-(3,4,5-trimethoxyphenyl)butanoic acid
CID 40634420
2-[2,3-dipropoxy-5-[(2R,5R)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylethanol
CID 15078318
ethyl (2S)-2-(3,4,5-trimethoxyphenyl)propanoate
CID 95479616

Frequently Asked Questions

What is the IUPAC name of CID 54094713?
The IUPAC name of CID 54094713 (CID 54094713) is not available.
What is the SMILES notation for CID 54094713?
The canonical SMILES for CID 54094713 is CCCOc1c(OC)cc(C(O)CCC(O)c2cc(OC)c(OC)c(OC)c2)cc1S(=O)(=O)C(C)(C)C(O[Si])C(C)(C)C.
What is the InChIKey of CID 54094713?
The InChIKey is IJZJWQMAXJXGLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H47O10SSi/c1-11-14-40-28-25(38-9)17-20(18-26(28)42(34,35)31(5,6)29(41-43)30(2,3)4)22(33)13-12-21(32)19-15-23(36-7)27(39-10)24(16-19)37-8/h15-18,21-22,29,32-33H,11-14H2,1-10H3.
What are the key properties of CID 54094713?
CID 54094713 has a molecular weight of 639.86 g/mol, XLogP of 5.12, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 54094713 is sourced from PubChem (CID 54094713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).