6-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonyl]oxynaphthalene-2-sulfonate

C30H27O10S- — CID 140705921

IUPAC6-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonyl]oxynaphthalene-2-sulfonate
SMILESO=C1C2CC3CC1CC(C(=O)OC1C4CC5C1OC(=O)C5(C(=O)Oc1ccc5cc(S(=O)(=O)[O-])ccc5c1)C4)(C3)C2
InChIInChI=1S/C30H28O10S/c31-23-17-5-14-6-18(23)12-29(10-14,11-17)26(32)39-24-19-9-22-25(24)40-28(34)30(22,13-19)27(33)38-20-3-1-16-8-21(41(35,36)37)4-2-15(16)7-20/h1-4,7-8,14,17-19,22,24-25H,5-6,9-13H2,(H,35,36,37)/p-1
InChIKeyWSJXFENFVOPLJF-UHFFFAOYSA-M
MW579.60 g/mol
LogP2.91
Rot. Bonds5

About 6-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonyl]oxynaphthalene-2-sulfonate

6-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonyl]oxynaphthalene-2-sulfonate (PubChem CID 140705921) has the molecular formula C30H27O10S- and a molecular weight of 579.60 g/mol. Its IUPAC name is 6-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonyl]oxynaphthalene-2-sulfonate.

Molecular Properties

Compound Name6-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonyl]oxynaphthalene-2-sulfonate
PubChem CID140705921
Molecular FormulaC30H27O10S-
Molecular Weight579.60 g/mol
Exact Mass579.13
IUPAC Name6-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonyl]oxynaphthalene-2-sulfonate
SMILESO=C1C2CC3CC1CC(C(=O)OC1C4CC5C1OC(=O)C5(C(=O)Oc1ccc5cc(S(=O)(=O)[O-])ccc5c1)C4)(C3)C2
InChIInChI=1S/C30H28O10S/c31-23-17-5-14-6-18(23)12-29(10-14,11-17)26(32)39-24-19-9-22-25(24)40-28(34)30(22,13-19)27(33)38-20-3-1-16-8-21(41(35,36)37)4-2-15(16)7-20/h1-4,7-8,14,17-19,22,24-25H,5-6,9-13H2,(H,35,36,37)/p-1
InChIKeyWSJXFENFVOPLJF-UHFFFAOYSA-M
XLogP2.91
TPSA153.17 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.60
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonyl]oxynaphthalene-2-sulfonate?
The IUPAC name of 6-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonyl]oxynaphthalene-2-sulfonate (CID 140705921) is 6-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonyl]oxynaphthalene-2-sulfonate.
What is the SMILES notation for 6-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonyl]oxynaphthalene-2-sulfonate?
The canonical SMILES for 6-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonyl]oxynaphthalene-2-sulfonate is O=C1C2CC3CC1CC(C(=O)OC1C4CC5C1OC(=O)C5(C(=O)Oc1ccc5cc(S(=O)(=O)[O-])ccc5c1)C4)(C3)C2.
What is the InChIKey of 6-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonyl]oxynaphthalene-2-sulfonate?
The InChIKey is WSJXFENFVOPLJF-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H28O10S/c31-23-17-5-14-6-18(23)12-29(10-14,11-17)26(32)39-24-19-9-22-25(24)40-28(34)30(22,13-19)27(33)38-20-3-1-16-8-21(41(35,36)37)4-2-15(16)7-20/h1-4,7-8,14,17-19,22,24-25H,5-6,9-13H2,(H,35,36,37)/p-1.
What are the key properties of 6-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonyl]oxynaphthalene-2-sulfonate?
6-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonyl]oxynaphthalene-2-sulfonate has a molecular weight of 579.60 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonyl]oxynaphthalene-2-sulfonate is sourced from PubChem (CID 140705921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).