(3aR,8bS)-1-[(2S,3R)-3-hydroxy-2-methyldecanoyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one

C21H29NO4 — CID 10981243

IUPAC(3aR,8bS)-1-[(2S,3R)-3-hydroxy-2-methyldecanoyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one
SMILESCCCCCCC[C@@H](O)[C@H](C)C(=O)N1C(=O)O[C@@H]2Cc3ccccc3[C@@H]21
InChIInChI=1S/C21H29NO4/c1-3-4-5-6-7-12-17(23)14(2)20(24)22-19-16-11-9-8-10-15(16)13-18(19)26-21(22)25/h8-11,14,17-19,23H,3-7,12-13H2,1-2H3/t14-,17+,18+,19-/m0/s1
InChIKeyNUFJSPNEYXODLT-PIKADFDJSA-N
MW359.47 g/mol
LogP3.99
Rot. Bonds8

About (3aR,8bS)-1-[(2S,3R)-3-hydroxy-2-methyldecanoyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one

(3aR,8bS)-1-[(2S,3R)-3-hydroxy-2-methyldecanoyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one (PubChem CID 10981243) has the molecular formula C21H29NO4 and a molecular weight of 359.47 g/mol. Its IUPAC name is (3aR,8bS)-1-[(2S,3R)-3-hydroxy-2-methyldecanoyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one.

Molecular Properties

Compound Name(3aR,8bS)-1-[(2S,3R)-3-hydroxy-2-methyldecanoyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one
PubChem CID10981243
Molecular FormulaC21H29NO4
Molecular Weight359.47 g/mol
Exact Mass359.21
IUPAC Name(3aR,8bS)-1-[(2S,3R)-3-hydroxy-2-methyldecanoyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one
SMILESCCCCCCC[C@@H](O)[C@H](C)C(=O)N1C(=O)O[C@@H]2Cc3ccccc3[C@@H]21
InChIInChI=1S/C21H29NO4/c1-3-4-5-6-7-12-17(23)14(2)20(24)22-19-16-11-9-8-10-15(16)13-18(19)26-21(22)25/h8-11,14,17-19,23H,3-7,12-13H2,1-2H3/t14-,17+,18+,19-/m0/s1
InChIKeyNUFJSPNEYXODLT-PIKADFDJSA-N
XLogP3.99
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,8bS)-1-[(2S,3R)-3-hydroxy-2-methyldecanoyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one?
The IUPAC name of (3aR,8bS)-1-[(2S,3R)-3-hydroxy-2-methyldecanoyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one (CID 10981243) is (3aR,8bS)-1-[(2S,3R)-3-hydroxy-2-methyldecanoyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one.
What is the SMILES notation for (3aR,8bS)-1-[(2S,3R)-3-hydroxy-2-methyldecanoyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one?
The canonical SMILES for (3aR,8bS)-1-[(2S,3R)-3-hydroxy-2-methyldecanoyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one is CCCCCCC[C@@H](O)[C@H](C)C(=O)N1C(=O)O[C@@H]2Cc3ccccc3[C@@H]21.
What is the InChIKey of (3aR,8bS)-1-[(2S,3R)-3-hydroxy-2-methyldecanoyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one?
The InChIKey is NUFJSPNEYXODLT-PIKADFDJSA-N. The full InChI is InChI=1S/C21H29NO4/c1-3-4-5-6-7-12-17(23)14(2)20(24)22-19-16-11-9-8-10-15(16)13-18(19)26-21(22)25/h8-11,14,17-19,23H,3-7,12-13H2,1-2H3/t14-,17+,18+,19-/m0/s1.
What are the key properties of (3aR,8bS)-1-[(2S,3R)-3-hydroxy-2-methyldecanoyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one?
(3aR,8bS)-1-[(2S,3R)-3-hydroxy-2-methyldecanoyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one has a molecular weight of 359.47 g/mol, XLogP of 3.99, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,8bS)-1-[(2S,3R)-3-hydroxy-2-methyldecanoyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one is sourced from PubChem (CID 10981243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).