(1-methylcyclopentyl) 2-[2-[[2-[[7-methyl-4-(1-methylcyclopentyl)oxycarbonyl-3-oxo-2-oxabicyclo[3.2.1]octan-8-yl]oxy]-2-oxoethyl]disulfanyl]acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

C34H44O12S2 — CID 138520018

IUPAC(1-methylcyclopentyl) 2-[2-[[2-[[7-methyl-4-(1-methylcyclopentyl)oxycarbonyl-3-oxo-2-oxabicyclo[3.2.1]octan-8-yl]oxy]-2-oxoethyl]disulfanyl]acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESCC1CC2C(C(=O)OC3(C)CCCC3)C(=O)OC1C2OC(=O)CSSCC(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OC1(C)CCCC1
InChIInChI=1S/C34H44O12S2/c1-16-12-17-24(32(40)46-34(3)10-6-7-11-34)30(38)43-25(16)26(17)41-20(35)14-47-48-15-21(36)42-27-19-13-18-22(29(37)44-28(18)27)23(19)31(39)45-33(2)8-4-5-9-33/h16-19,22-28H,4-15H2,1-3H3
InChIKeyWPXVDXROCLMGAQ-UHFFFAOYSA-N
MW708.85 g/mol
LogP3.95
Rot. Bonds11

About (1-methylcyclopentyl) 2-[2-[[2-[[7-methyl-4-(1-methylcyclopentyl)oxycarbonyl-3-oxo-2-oxabicyclo[3.2.1]octan-8-yl]oxy]-2-oxoethyl]disulfanyl]acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

(1-methylcyclopentyl) 2-[2-[[2-[[7-methyl-4-(1-methylcyclopentyl)oxycarbonyl-3-oxo-2-oxabicyclo[3.2.1]octan-8-yl]oxy]-2-oxoethyl]disulfanyl]acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (PubChem CID 138520018) has the molecular formula C34H44O12S2 and a molecular weight of 708.85 g/mol. Its IUPAC name is (1-methylcyclopentyl) 2-[2-[[2-[[7-methyl-4-(1-methylcyclopentyl)oxycarbonyl-3-oxo-2-oxabicyclo[3.2.1]octan-8-yl]oxy]-2-oxoethyl]disulfanyl]acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

Molecular Properties

Compound Name(1-methylcyclopentyl) 2-[2-[[2-[[7-methyl-4-(1-methylcyclopentyl)oxycarbonyl-3-oxo-2-oxabicyclo[3.2.1]octan-8-yl]oxy]-2-oxoethyl]disulfanyl]acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
PubChem CID138520018
Molecular FormulaC34H44O12S2
Molecular Weight708.85 g/mol
Exact Mass708.23
IUPAC Name(1-methylcyclopentyl) 2-[2-[[2-[[7-methyl-4-(1-methylcyclopentyl)oxycarbonyl-3-oxo-2-oxabicyclo[3.2.1]octan-8-yl]oxy]-2-oxoethyl]disulfanyl]acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESCC1CC2C(C(=O)OC3(C)CCCC3)C(=O)OC1C2OC(=O)CSSCC(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OC1(C)CCCC1
InChIInChI=1S/C34H44O12S2/c1-16-12-17-24(32(40)46-34(3)10-6-7-11-34)30(38)43-25(16)26(17)41-20(35)14-47-48-15-21(36)42-27-19-13-18-22(29(37)44-28(18)27)23(19)31(39)45-33(2)8-4-5-9-33/h16-19,22-28H,4-15H2,1-3H3
InChIKeyWPXVDXROCLMGAQ-UHFFFAOYSA-N
XLogP3.95
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.85
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Analyze (1-methylcyclopentyl) 2-[2-[[2-[[7-methyl-4-(1-methylcyclopentyl)oxycarbonyl-3-oxo-2-oxabicyclo[3.2.1]octan-8-yl]oxy]-2-oxoethyl]disulfanyl]acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1-methylcyclopentyl) 2-[2-[[2-[[7-methyl-4-(1-methylcyclopentyl)oxycarbonyl-3-oxo-2-oxabicyclo[3.2.1]octan-8-yl]oxy]-2-oxoethyl]disulfanyl]acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The IUPAC name of (1-methylcyclopentyl) 2-[2-[[2-[[7-methyl-4-(1-methylcyclopentyl)oxycarbonyl-3-oxo-2-oxabicyclo[3.2.1]octan-8-yl]oxy]-2-oxoethyl]disulfanyl]acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (CID 138520018) is (1-methylcyclopentyl) 2-[2-[[2-[[7-methyl-4-(1-methylcyclopentyl)oxycarbonyl-3-oxo-2-oxabicyclo[3.2.1]octan-8-yl]oxy]-2-oxoethyl]disulfanyl]acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.
What is the SMILES notation for (1-methylcyclopentyl) 2-[2-[[2-[[7-methyl-4-(1-methylcyclopentyl)oxycarbonyl-3-oxo-2-oxabicyclo[3.2.1]octan-8-yl]oxy]-2-oxoethyl]disulfanyl]acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The canonical SMILES for (1-methylcyclopentyl) 2-[2-[[2-[[7-methyl-4-(1-methylcyclopentyl)oxycarbonyl-3-oxo-2-oxabicyclo[3.2.1]octan-8-yl]oxy]-2-oxoethyl]disulfanyl]acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is CC1CC2C(C(=O)OC3(C)CCCC3)C(=O)OC1C2OC(=O)CSSCC(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OC1(C)CCCC1.
What is the InChIKey of (1-methylcyclopentyl) 2-[2-[[2-[[7-methyl-4-(1-methylcyclopentyl)oxycarbonyl-3-oxo-2-oxabicyclo[3.2.1]octan-8-yl]oxy]-2-oxoethyl]disulfanyl]acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The InChIKey is WPXVDXROCLMGAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44O12S2/c1-16-12-17-24(32(40)46-34(3)10-6-7-11-34)30(38)43-25(16)26(17)41-20(35)14-47-48-15-21(36)42-27-19-13-18-22(29(37)44-28(18)27)23(19)31(39)45-33(2)8-4-5-9-33/h16-19,22-28H,4-15H2,1-3H3.
What are the key properties of (1-methylcyclopentyl) 2-[2-[[2-[[7-methyl-4-(1-methylcyclopentyl)oxycarbonyl-3-oxo-2-oxabicyclo[3.2.1]octan-8-yl]oxy]-2-oxoethyl]disulfanyl]acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
(1-methylcyclopentyl) 2-[2-[[2-[[7-methyl-4-(1-methylcyclopentyl)oxycarbonyl-3-oxo-2-oxabicyclo[3.2.1]octan-8-yl]oxy]-2-oxoethyl]disulfanyl]acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate has a molecular weight of 708.85 g/mol, XLogP of 3.95, 11 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclopentyl) 2-[2-[[2-[[7-methyl-4-(1-methylcyclopentyl)oxycarbonyl-3-oxo-2-oxabicyclo[3.2.1]octan-8-yl]oxy]-2-oxoethyl]disulfanyl]acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is sourced from PubChem (CID 138520018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).