[2-[9-(2,2-dimethylpropoxy)-9-(2-sulfanylcyclohexyl)xanthen-2-yl]-10-oxo-9-(thiolan-3-yl)anthracen-9-yl] 2-methylprop-2-enoate

C46H48O5S2 — CID 134170419

IUPAC[2-[9-(2,2-dimethylpropoxy)-9-(2-sulfanylcyclohexyl)xanthen-2-yl]-10-oxo-9-(thiolan-3-yl)anthracen-9-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(C2CCSC2)c2ccccc2C(=O)c2ccc(-c3ccc4c(c3)C(OCC(C)(C)C)(C3CCCCC3S)c3ccccc3O4)cc21
InChIInChI=1S/C46H48O5S2/c1-28(2)43(48)51-45(31-22-23-53-26-31)34-13-7-6-12-32(34)42(47)33-20-18-29(24-37(33)45)30-19-21-40-38(25-30)46(49-27-44(3,4)5,36-15-9-11-17-41(36)52)35-14-8-10-16-39(35)50-40/h6-8,10,12-14,16,18-21,24-25,31,36,41,52H,1,9,11,15,17,22-23,26-27H2,2-5H3
InChIKeyIWFYKHKEDDHJJY-UHFFFAOYSA-N
MW745.02 g/mol
LogP10.91
Rot. Bonds7

About [2-[9-(2,2-dimethylpropoxy)-9-(2-sulfanylcyclohexyl)xanthen-2-yl]-10-oxo-9-(thiolan-3-yl)anthracen-9-yl] 2-methylprop-2-enoate

[2-[9-(2,2-dimethylpropoxy)-9-(2-sulfanylcyclohexyl)xanthen-2-yl]-10-oxo-9-(thiolan-3-yl)anthracen-9-yl] 2-methylprop-2-enoate (PubChem CID 134170419) has the molecular formula C46H48O5S2 and a molecular weight of 745.02 g/mol. Its IUPAC name is [2-[9-(2,2-dimethylpropoxy)-9-(2-sulfanylcyclohexyl)xanthen-2-yl]-10-oxo-9-(thiolan-3-yl)anthracen-9-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-[9-(2,2-dimethylpropoxy)-9-(2-sulfanylcyclohexyl)xanthen-2-yl]-10-oxo-9-(thiolan-3-yl)anthracen-9-yl] 2-methylprop-2-enoate
PubChem CID134170419
Molecular FormulaC46H48O5S2
Molecular Weight745.02 g/mol
Exact Mass744.29
IUPAC Name[2-[9-(2,2-dimethylpropoxy)-9-(2-sulfanylcyclohexyl)xanthen-2-yl]-10-oxo-9-(thiolan-3-yl)anthracen-9-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(C2CCSC2)c2ccccc2C(=O)c2ccc(-c3ccc4c(c3)C(OCC(C)(C)C)(C3CCCCC3S)c3ccccc3O4)cc21
InChIInChI=1S/C46H48O5S2/c1-28(2)43(48)51-45(31-22-23-53-26-31)34-13-7-6-12-32(34)42(47)33-20-18-29(24-37(33)45)30-19-21-40-38(25-30)46(49-27-44(3,4)5,36-15-9-11-17-41(36)52)35-14-8-10-16-39(35)50-40/h6-8,10,12-14,16,18-21,24-25,31,36,41,52H,1,9,11,15,17,22-23,26-27H2,2-5H3
InChIKeyIWFYKHKEDDHJJY-UHFFFAOYSA-N
XLogP10.91
TPSA61.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.02
LogP ≤ 510.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[9-(2,2-dimethylpropoxy)-9-(2-sulfanylcyclohexyl)xanthen-2-yl]-10-oxo-9-(thiolan-3-yl)anthracen-9-yl] 2-methylprop-2-enoate?
The IUPAC name of [2-[9-(2,2-dimethylpropoxy)-9-(2-sulfanylcyclohexyl)xanthen-2-yl]-10-oxo-9-(thiolan-3-yl)anthracen-9-yl] 2-methylprop-2-enoate (CID 134170419) is [2-[9-(2,2-dimethylpropoxy)-9-(2-sulfanylcyclohexyl)xanthen-2-yl]-10-oxo-9-(thiolan-3-yl)anthracen-9-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-[9-(2,2-dimethylpropoxy)-9-(2-sulfanylcyclohexyl)xanthen-2-yl]-10-oxo-9-(thiolan-3-yl)anthracen-9-yl] 2-methylprop-2-enoate?
The canonical SMILES for [2-[9-(2,2-dimethylpropoxy)-9-(2-sulfanylcyclohexyl)xanthen-2-yl]-10-oxo-9-(thiolan-3-yl)anthracen-9-yl] 2-methylprop-2-enoate is C=C(C)C(=O)OC1(C2CCSC2)c2ccccc2C(=O)c2ccc(-c3ccc4c(c3)C(OCC(C)(C)C)(C3CCCCC3S)c3ccccc3O4)cc21.
What is the InChIKey of [2-[9-(2,2-dimethylpropoxy)-9-(2-sulfanylcyclohexyl)xanthen-2-yl]-10-oxo-9-(thiolan-3-yl)anthracen-9-yl] 2-methylprop-2-enoate?
The InChIKey is IWFYKHKEDDHJJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H48O5S2/c1-28(2)43(48)51-45(31-22-23-53-26-31)34-13-7-6-12-32(34)42(47)33-20-18-29(24-37(33)45)30-19-21-40-38(25-30)46(49-27-44(3,4)5,36-15-9-11-17-41(36)52)35-14-8-10-16-39(35)50-40/h6-8,10,12-14,16,18-21,24-25,31,36,41,52H,1,9,11,15,17,22-23,26-27H2,2-5H3.
What are the key properties of [2-[9-(2,2-dimethylpropoxy)-9-(2-sulfanylcyclohexyl)xanthen-2-yl]-10-oxo-9-(thiolan-3-yl)anthracen-9-yl] 2-methylprop-2-enoate?
[2-[9-(2,2-dimethylpropoxy)-9-(2-sulfanylcyclohexyl)xanthen-2-yl]-10-oxo-9-(thiolan-3-yl)anthracen-9-yl] 2-methylprop-2-enoate has a molecular weight of 745.02 g/mol, XLogP of 10.91, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[9-(2,2-dimethylpropoxy)-9-(2-sulfanylcyclohexyl)xanthen-2-yl]-10-oxo-9-(thiolan-3-yl)anthracen-9-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 134170419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).