3-sulfanylpropyl 2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

C23H30O6S — CID 146539463

IUPAC3-sulfanylpropyl 2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESO=C1OC2C3CC(C2OC(=O)C24CC5CC(CC(C5)C2)C4)C(C(=O)OCCCS)C13
InChIInChI=1S/C23H30O6S/c24-20(27-2-1-3-30)16-14-7-15-17(16)21(25)28-18(15)19(14)29-22(26)23-8-11-4-12(9-23)6-13(5-11)10-23/h11-19,30H,1-10H2
InChIKeyBVKYFNUHDKLDKG-UHFFFAOYSA-N
MW434.55 g/mol
LogP2.79
Rot. Bonds6

About 3-sulfanylpropyl 2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

3-sulfanylpropyl 2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (PubChem CID 146539463) has the molecular formula C23H30O6S and a molecular weight of 434.55 g/mol. Its IUPAC name is 3-sulfanylpropyl 2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

Molecular Properties

Compound Name3-sulfanylpropyl 2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
PubChem CID146539463
Molecular FormulaC23H30O6S
Molecular Weight434.55 g/mol
Exact Mass434.18
IUPAC Name3-sulfanylpropyl 2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESO=C1OC2C3CC(C2OC(=O)C24CC5CC(CC(C5)C2)C4)C(C(=O)OCCCS)C13
InChIInChI=1S/C23H30O6S/c24-20(27-2-1-3-30)16-14-7-15-17(16)21(25)28-18(15)19(14)29-22(26)23-8-11-4-12(9-23)6-13(5-11)10-23/h11-19,30H,1-10H2
InChIKeyBVKYFNUHDKLDKG-UHFFFAOYSA-N
XLogP2.79
TPSA78.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.55
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-sulfanylpropyl 2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The IUPAC name of 3-sulfanylpropyl 2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (CID 146539463) is 3-sulfanylpropyl 2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.
What is the SMILES notation for 3-sulfanylpropyl 2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The canonical SMILES for 3-sulfanylpropyl 2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is O=C1OC2C3CC(C2OC(=O)C24CC5CC(CC(C5)C2)C4)C(C(=O)OCCCS)C13.
What is the InChIKey of 3-sulfanylpropyl 2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The InChIKey is BVKYFNUHDKLDKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30O6S/c24-20(27-2-1-3-30)16-14-7-15-17(16)21(25)28-18(15)19(14)29-22(26)23-8-11-4-12(9-23)6-13(5-11)10-23/h11-19,30H,1-10H2.
What are the key properties of 3-sulfanylpropyl 2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
3-sulfanylpropyl 2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate has a molecular weight of 434.55 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-sulfanylpropyl 2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is sourced from PubChem (CID 146539463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).