6-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxynaphthalene-2-sulfonic acid

C30H30O9S — CID 118154941

IUPAC6-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxynaphthalene-2-sulfonic acid
SMILESO=C1OC2C3CC(C2OC(=O)C24CC5CC(CC(C5)C2)C4)C(C(=O)Oc2ccc4cc(S(=O)(=O)O)ccc4c2)C13
InChIInChI=1S/C30H30O9S/c31-27(37-19-3-1-18-9-20(40(34,35)36)4-2-17(18)8-19)23-22-10-21-24(23)28(32)38-25(21)26(22)39-29(33)30-11-14-5-15(12-30)7-16(6-14)13-30/h1-4,8-9,14-16,21-26H,5-7,10-13H2,(H,34,35,36)
InChIKeyRBIWDUBTFBEBQE-UHFFFAOYSA-N
MW566.63 g/mol
LogP3.93
Rot. Bonds5

About 6-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxynaphthalene-2-sulfonic acid

6-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxynaphthalene-2-sulfonic acid (PubChem CID 118154941) has the molecular formula C30H30O9S and a molecular weight of 566.63 g/mol. Its IUPAC name is 6-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxynaphthalene-2-sulfonic acid.

Molecular Properties

Compound Name6-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxynaphthalene-2-sulfonic acid
PubChem CID118154941
Molecular FormulaC30H30O9S
Molecular Weight566.63 g/mol
Exact Mass566.16
IUPAC Name6-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxynaphthalene-2-sulfonic acid
SMILESO=C1OC2C3CC(C2OC(=O)C24CC5CC(CC(C5)C2)C4)C(C(=O)Oc2ccc4cc(S(=O)(=O)O)ccc4c2)C13
InChIInChI=1S/C30H30O9S/c31-27(37-19-3-1-18-9-20(40(34,35)36)4-2-17(18)8-19)23-22-10-21-24(23)28(32)38-25(21)26(22)39-29(33)30-11-14-5-15(12-30)7-16(6-14)13-30/h1-4,8-9,14-16,21-26H,5-7,10-13H2,(H,34,35,36)
InChIKeyRBIWDUBTFBEBQE-UHFFFAOYSA-N
XLogP3.93
TPSA133.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.63
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxynaphthalene-2-sulfonic acid?
The IUPAC name of 6-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxynaphthalene-2-sulfonic acid (CID 118154941) is 6-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxynaphthalene-2-sulfonic acid.
What is the SMILES notation for 6-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxynaphthalene-2-sulfonic acid?
The canonical SMILES for 6-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxynaphthalene-2-sulfonic acid is O=C1OC2C3CC(C2OC(=O)C24CC5CC(CC(C5)C2)C4)C(C(=O)Oc2ccc4cc(S(=O)(=O)O)ccc4c2)C13.
What is the InChIKey of 6-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxynaphthalene-2-sulfonic acid?
The InChIKey is RBIWDUBTFBEBQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30O9S/c31-27(37-19-3-1-18-9-20(40(34,35)36)4-2-17(18)8-19)23-22-10-21-24(23)28(32)38-25(21)26(22)39-29(33)30-11-14-5-15(12-30)7-16(6-14)13-30/h1-4,8-9,14-16,21-26H,5-7,10-13H2,(H,34,35,36).
What are the key properties of 6-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxynaphthalene-2-sulfonic acid?
6-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxynaphthalene-2-sulfonic acid has a molecular weight of 566.63 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxynaphthalene-2-sulfonic acid is sourced from PubChem (CID 118154941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).