dipotassium;[4-[4-[1,1-bis(4-hydroxycyclohexyl)ethyl]cyclohexyl]oxycyclohexyl]-(4-phosphonatocyclohexyl)methanone

C33H55K2O7P — CID 140510351

IUPACdipotassium;[4-[4-[1,1-bis(4-hydroxycyclohexyl)ethyl]cyclohexyl]oxycyclohexyl]-(4-phosphonatocyclohexyl)methanone
SMILESCC(C1CCC(O)CC1)(C1CCC(O)CC1)C1CCC(OC2CCC(C(=O)C3CCC(P(=O)([O-])[O-])CC3)CC2)CC1.[K+].[K+]
InChIInChI=1S/C33H57O7P.2K/c1-33(24-6-12-27(34)13-7-24,25-8-14-28(35)15-9-25)26-10-18-30(19-11-26)40-29-16-2-22(3-17-29)32(36)23-4-20-31(21-5-23)41(37,38)39;;/h22-31,34-35H,2-21H2,1H3,(H2,37,38,39);;/q;2*+1/p-2
InChIKeyRPMGGPHMSLENOV-UHFFFAOYSA-L
MW672.97 g/mol
LogP-0.72
Rot. Bonds8

About dipotassium;[4-[4-[1,1-bis(4-hydroxycyclohexyl)ethyl]cyclohexyl]oxycyclohexyl]-(4-phosphonatocyclohexyl)methanone

dipotassium;[4-[4-[1,1-bis(4-hydroxycyclohexyl)ethyl]cyclohexyl]oxycyclohexyl]-(4-phosphonatocyclohexyl)methanone (PubChem CID 140510351) has the molecular formula C33H55K2O7P and a molecular weight of 672.97 g/mol. Its IUPAC name is dipotassium;[4-[4-[1,1-bis(4-hydroxycyclohexyl)ethyl]cyclohexyl]oxycyclohexyl]-(4-phosphonatocyclohexyl)methanone.

Molecular Properties

Compound Namedipotassium;[4-[4-[1,1-bis(4-hydroxycyclohexyl)ethyl]cyclohexyl]oxycyclohexyl]-(4-phosphonatocyclohexyl)methanone
PubChem CID140510351
Molecular FormulaC33H55K2O7P
Molecular Weight672.97 g/mol
Exact Mass672.30
IUPAC Namedipotassium;[4-[4-[1,1-bis(4-hydroxycyclohexyl)ethyl]cyclohexyl]oxycyclohexyl]-(4-phosphonatocyclohexyl)methanone
SMILESCC(C1CCC(O)CC1)(C1CCC(O)CC1)C1CCC(OC2CCC(C(=O)C3CCC(P(=O)([O-])[O-])CC3)CC2)CC1.[K+].[K+]
InChIInChI=1S/C33H57O7P.2K/c1-33(24-6-12-27(34)13-7-24,25-8-14-28(35)15-9-25)26-10-18-30(19-11-26)40-29-16-2-22(3-17-29)32(36)23-4-20-31(21-5-23)41(37,38)39;;/h22-31,34-35H,2-21H2,1H3,(H2,37,38,39);;/q;2*+1/p-2
InChIKeyRPMGGPHMSLENOV-UHFFFAOYSA-L
XLogP-0.72
TPSA129.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500672.97
LogP ≤ 5-0.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dipotassium;[4-[4-[1,1-bis(4-hydroxycyclohexyl)ethyl]cyclohexyl]oxycyclohexyl]-(4-phosphonatocyclohexyl)methanone?
The IUPAC name of dipotassium;[4-[4-[1,1-bis(4-hydroxycyclohexyl)ethyl]cyclohexyl]oxycyclohexyl]-(4-phosphonatocyclohexyl)methanone (CID 140510351) is dipotassium;[4-[4-[1,1-bis(4-hydroxycyclohexyl)ethyl]cyclohexyl]oxycyclohexyl]-(4-phosphonatocyclohexyl)methanone.
What is the SMILES notation for dipotassium;[4-[4-[1,1-bis(4-hydroxycyclohexyl)ethyl]cyclohexyl]oxycyclohexyl]-(4-phosphonatocyclohexyl)methanone?
The canonical SMILES for dipotassium;[4-[4-[1,1-bis(4-hydroxycyclohexyl)ethyl]cyclohexyl]oxycyclohexyl]-(4-phosphonatocyclohexyl)methanone is CC(C1CCC(O)CC1)(C1CCC(O)CC1)C1CCC(OC2CCC(C(=O)C3CCC(P(=O)([O-])[O-])CC3)CC2)CC1.[K+].[K+].
What is the InChIKey of dipotassium;[4-[4-[1,1-bis(4-hydroxycyclohexyl)ethyl]cyclohexyl]oxycyclohexyl]-(4-phosphonatocyclohexyl)methanone?
The InChIKey is RPMGGPHMSLENOV-UHFFFAOYSA-L. The full InChI is InChI=1S/C33H57O7P.2K/c1-33(24-6-12-27(34)13-7-24,25-8-14-28(35)15-9-25)26-10-18-30(19-11-26)40-29-16-2-22(3-17-29)32(36)23-4-20-31(21-5-23)41(37,38)39;;/h22-31,34-35H,2-21H2,1H3,(H2,37,38,39);;/q;2*+1/p-2.
What are the key properties of dipotassium;[4-[4-[1,1-bis(4-hydroxycyclohexyl)ethyl]cyclohexyl]oxycyclohexyl]-(4-phosphonatocyclohexyl)methanone?
dipotassium;[4-[4-[1,1-bis(4-hydroxycyclohexyl)ethyl]cyclohexyl]oxycyclohexyl]-(4-phosphonatocyclohexyl)methanone has a molecular weight of 672.97 g/mol, XLogP of -0.72, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;[4-[4-[1,1-bis(4-hydroxycyclohexyl)ethyl]cyclohexyl]oxycyclohexyl]-(4-phosphonatocyclohexyl)methanone is sourced from PubChem (CID 140510351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).