1-[(3-methyl-3-bicyclo[3.3.1]nonanyl)oxy]-3-[(7-methyl-3-bicyclo[3.3.1]non-1(8)-enyl)oxy]-1,3-dioxopropane-2-sulfonic acid

C23H34O7S — CID 139525529

IUPAC1-[(3-methyl-3-bicyclo[3.3.1]nonanyl)oxy]-3-[(7-methyl-3-bicyclo[3.3.1]non-1(8)-enyl)oxy]-1,3-dioxopropane-2-sulfonic acid
SMILESCC1C=C2CC(C1)CC(OC(=O)C(C(=O)OC1(C)CC3CCCC(C3)C1)S(=O)(=O)O)C2
InChIInChI=1S/C23H34O7S/c1-14-6-17-9-18(7-14)11-19(10-17)29-21(24)20(31(26,27)28)22(25)30-23(2)12-15-4-3-5-16(8-15)13-23/h6,14-16,18-20H,3-5,7-13H2,1-2H3,(H,26,27,28)
InChIKeyYRZBCZJQMDUMAV-UHFFFAOYSA-N
MW454.59 g/mol
LogP3.82
Rot. Bonds5

About 1-[(3-methyl-3-bicyclo[3.3.1]nonanyl)oxy]-3-[(7-methyl-3-bicyclo[3.3.1]non-1(8)-enyl)oxy]-1,3-dioxopropane-2-sulfonic acid

1-[(3-methyl-3-bicyclo[3.3.1]nonanyl)oxy]-3-[(7-methyl-3-bicyclo[3.3.1]non-1(8)-enyl)oxy]-1,3-dioxopropane-2-sulfonic acid (PubChem CID 139525529) has the molecular formula C23H34O7S and a molecular weight of 454.59 g/mol. Its IUPAC name is 1-[(3-methyl-3-bicyclo[3.3.1]nonanyl)oxy]-3-[(7-methyl-3-bicyclo[3.3.1]non-1(8)-enyl)oxy]-1,3-dioxopropane-2-sulfonic acid.

Molecular Properties

Compound Name1-[(3-methyl-3-bicyclo[3.3.1]nonanyl)oxy]-3-[(7-methyl-3-bicyclo[3.3.1]non-1(8)-enyl)oxy]-1,3-dioxopropane-2-sulfonic acid
PubChem CID139525529
Molecular FormulaC23H34O7S
Molecular Weight454.59 g/mol
Exact Mass454.20
IUPAC Name1-[(3-methyl-3-bicyclo[3.3.1]nonanyl)oxy]-3-[(7-methyl-3-bicyclo[3.3.1]non-1(8)-enyl)oxy]-1,3-dioxopropane-2-sulfonic acid
SMILESCC1C=C2CC(C1)CC(OC(=O)C(C(=O)OC1(C)CC3CCCC(C3)C1)S(=O)(=O)O)C2
InChIInChI=1S/C23H34O7S/c1-14-6-17-9-18(7-14)11-19(10-17)29-21(24)20(31(26,27)28)22(25)30-23(2)12-15-4-3-5-16(8-15)13-23/h6,14-16,18-20H,3-5,7-13H2,1-2H3,(H,26,27,28)
InChIKeyYRZBCZJQMDUMAV-UHFFFAOYSA-N
XLogP3.82
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.59
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-methyl-3-bicyclo[3.3.1]nonanyl)oxy]-3-[(7-methyl-3-bicyclo[3.3.1]non-1(8)-enyl)oxy]-1,3-dioxopropane-2-sulfonic acid?
The IUPAC name of 1-[(3-methyl-3-bicyclo[3.3.1]nonanyl)oxy]-3-[(7-methyl-3-bicyclo[3.3.1]non-1(8)-enyl)oxy]-1,3-dioxopropane-2-sulfonic acid (CID 139525529) is 1-[(3-methyl-3-bicyclo[3.3.1]nonanyl)oxy]-3-[(7-methyl-3-bicyclo[3.3.1]non-1(8)-enyl)oxy]-1,3-dioxopropane-2-sulfonic acid.
What is the SMILES notation for 1-[(3-methyl-3-bicyclo[3.3.1]nonanyl)oxy]-3-[(7-methyl-3-bicyclo[3.3.1]non-1(8)-enyl)oxy]-1,3-dioxopropane-2-sulfonic acid?
The canonical SMILES for 1-[(3-methyl-3-bicyclo[3.3.1]nonanyl)oxy]-3-[(7-methyl-3-bicyclo[3.3.1]non-1(8)-enyl)oxy]-1,3-dioxopropane-2-sulfonic acid is CC1C=C2CC(C1)CC(OC(=O)C(C(=O)OC1(C)CC3CCCC(C3)C1)S(=O)(=O)O)C2.
What is the InChIKey of 1-[(3-methyl-3-bicyclo[3.3.1]nonanyl)oxy]-3-[(7-methyl-3-bicyclo[3.3.1]non-1(8)-enyl)oxy]-1,3-dioxopropane-2-sulfonic acid?
The InChIKey is YRZBCZJQMDUMAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34O7S/c1-14-6-17-9-18(7-14)11-19(10-17)29-21(24)20(31(26,27)28)22(25)30-23(2)12-15-4-3-5-16(8-15)13-23/h6,14-16,18-20H,3-5,7-13H2,1-2H3,(H,26,27,28).
What are the key properties of 1-[(3-methyl-3-bicyclo[3.3.1]nonanyl)oxy]-3-[(7-methyl-3-bicyclo[3.3.1]non-1(8)-enyl)oxy]-1,3-dioxopropane-2-sulfonic acid?
1-[(3-methyl-3-bicyclo[3.3.1]nonanyl)oxy]-3-[(7-methyl-3-bicyclo[3.3.1]non-1(8)-enyl)oxy]-1,3-dioxopropane-2-sulfonic acid has a molecular weight of 454.59 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methyl-3-bicyclo[3.3.1]nonanyl)oxy]-3-[(7-methyl-3-bicyclo[3.3.1]non-1(8)-enyl)oxy]-1,3-dioxopropane-2-sulfonic acid is sourced from PubChem (CID 139525529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).