dimethyl 10-(1-methylcyclopentyl)-1-sulfanylidene-1λ5-phosphatetracyclo[8.8.2.02,9.011,18]icosa-2(9),11(18),19-triene-19,20-dicarboxylate

C29H41O4PS — CID 11763023

IUPACdimethyl 10-(1-methylcyclopentyl)-1-sulfanylidene-1λ5-phosphatetracyclo[8.8.2.02,9.011,18]icosa-2(9),11(18),19-triene-19,20-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)P2(=S)C3=C(CCCCCC3)C1(C1(C)CCCC1)C1=C2CCCCCC1
InChIInChI=1S/C29H41O4PS/c1-28(18-12-13-19-28)29-20-14-8-4-6-10-16-22(20)34(35,23-17-11-7-5-9-15-21(23)29)25(27(31)33-3)24(29)26(30)32-2/h4-19H2,1-3H3
InChIKeyJJABNNGCORZHIL-UHFFFAOYSA-N
MW516.68 g/mol
LogP7.88
Rot. Bonds3

About dimethyl 10-(1-methylcyclopentyl)-1-sulfanylidene-1λ5-phosphatetracyclo[8.8.2.02,9.011,18]icosa-2(9),11(18),19-triene-19,20-dicarboxylate

dimethyl 10-(1-methylcyclopentyl)-1-sulfanylidene-1λ5-phosphatetracyclo[8.8.2.02,9.011,18]icosa-2(9),11(18),19-triene-19,20-dicarboxylate (PubChem CID 11763023) has the molecular formula C29H41O4PS and a molecular weight of 516.68 g/mol. Its IUPAC name is dimethyl 10-(1-methylcyclopentyl)-1-sulfanylidene-1λ5-phosphatetracyclo[8.8.2.02,9.011,18]icosa-2(9),11(18),19-triene-19,20-dicarboxylate.

Molecular Properties

Compound Namedimethyl 10-(1-methylcyclopentyl)-1-sulfanylidene-1λ5-phosphatetracyclo[8.8.2.02,9.011,18]icosa-2(9),11(18),19-triene-19,20-dicarboxylate
PubChem CID11763023
Molecular FormulaC29H41O4PS
Molecular Weight516.68 g/mol
Exact Mass516.25
IUPAC Namedimethyl 10-(1-methylcyclopentyl)-1-sulfanylidene-1λ5-phosphatetracyclo[8.8.2.02,9.011,18]icosa-2(9),11(18),19-triene-19,20-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)P2(=S)C3=C(CCCCCC3)C1(C1(C)CCCC1)C1=C2CCCCCC1
InChIInChI=1S/C29H41O4PS/c1-28(18-12-13-19-28)29-20-14-8-4-6-10-16-22(20)34(35,23-17-11-7-5-9-15-21(23)29)25(27(31)33-3)24(29)26(30)32-2/h4-19H2,1-3H3
InChIKeyJJABNNGCORZHIL-UHFFFAOYSA-N
XLogP7.88
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.68
LogP ≤ 57.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze dimethyl 10-(1-methylcyclopentyl)-1-sulfanylidene-1λ5-phosphatetracyclo[8.8.2.02,9.011,18]icosa-2(9),11(18),19-triene-19,20-dicarboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of dimethyl 10-(1-methylcyclopentyl)-1-sulfanylidene-1λ5-phosphatetracyclo[8.8.2.02,9.011,18]icosa-2(9),11(18),19-triene-19,20-dicarboxylate?
The IUPAC name of dimethyl 10-(1-methylcyclopentyl)-1-sulfanylidene-1λ5-phosphatetracyclo[8.8.2.02,9.011,18]icosa-2(9),11(18),19-triene-19,20-dicarboxylate (CID 11763023) is dimethyl 10-(1-methylcyclopentyl)-1-sulfanylidene-1λ5-phosphatetracyclo[8.8.2.02,9.011,18]icosa-2(9),11(18),19-triene-19,20-dicarboxylate.
What is the SMILES notation for dimethyl 10-(1-methylcyclopentyl)-1-sulfanylidene-1λ5-phosphatetracyclo[8.8.2.02,9.011,18]icosa-2(9),11(18),19-triene-19,20-dicarboxylate?
The canonical SMILES for dimethyl 10-(1-methylcyclopentyl)-1-sulfanylidene-1λ5-phosphatetracyclo[8.8.2.02,9.011,18]icosa-2(9),11(18),19-triene-19,20-dicarboxylate is COC(=O)C1=C(C(=O)OC)P2(=S)C3=C(CCCCCC3)C1(C1(C)CCCC1)C1=C2CCCCCC1.
What is the InChIKey of dimethyl 10-(1-methylcyclopentyl)-1-sulfanylidene-1λ5-phosphatetracyclo[8.8.2.02,9.011,18]icosa-2(9),11(18),19-triene-19,20-dicarboxylate?
The InChIKey is JJABNNGCORZHIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41O4PS/c1-28(18-12-13-19-28)29-20-14-8-4-6-10-16-22(20)34(35,23-17-11-7-5-9-15-21(23)29)25(27(31)33-3)24(29)26(30)32-2/h4-19H2,1-3H3.
What are the key properties of dimethyl 10-(1-methylcyclopentyl)-1-sulfanylidene-1λ5-phosphatetracyclo[8.8.2.02,9.011,18]icosa-2(9),11(18),19-triene-19,20-dicarboxylate?
dimethyl 10-(1-methylcyclopentyl)-1-sulfanylidene-1λ5-phosphatetracyclo[8.8.2.02,9.011,18]icosa-2(9),11(18),19-triene-19,20-dicarboxylate has a molecular weight of 516.68 g/mol, XLogP of 7.88, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 10-(1-methylcyclopentyl)-1-sulfanylidene-1λ5-phosphatetracyclo[8.8.2.02,9.011,18]icosa-2(9),11(18),19-triene-19,20-dicarboxylate is sourced from PubChem (CID 11763023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).