(2R,3S)-1-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-3-ethyl-2-hydroxypent-4-en-1-one

C19H25NO3 — CID 10990693

IUPAC(2R,3S)-1-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-3-ethyl-2-hydroxypent-4-en-1-one
SMILESC=C[C@H](CC)[C@@H](O)C(=O)N1[C@H]2c3ccccc3C[C@H]2OC1(C)C
InChIInChI=1S/C19H25NO3/c1-5-12(6-2)17(21)18(22)20-16-14-10-8-7-9-13(14)11-15(16)23-19(20,3)4/h5,7-10,12,15-17,21H,1,6,11H2,2-4H3/t12-,15-,16+,17-/m1/s1
InChIKeyAEWNGWPMOULTAL-VDNDLQMASA-N
MW315.41 g/mol
LogP2.82
Rot. Bonds4

About (2R,3S)-1-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-3-ethyl-2-hydroxypent-4-en-1-one

(2R,3S)-1-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-3-ethyl-2-hydroxypent-4-en-1-one (PubChem CID 10990693) has the molecular formula C19H25NO3 and a molecular weight of 315.41 g/mol. Its IUPAC name is (2R,3S)-1-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-3-ethyl-2-hydroxypent-4-en-1-one.

Molecular Properties

Compound Name(2R,3S)-1-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-3-ethyl-2-hydroxypent-4-en-1-one
PubChem CID10990693
Molecular FormulaC19H25NO3
Molecular Weight315.41 g/mol
Exact Mass315.18
IUPAC Name(2R,3S)-1-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-3-ethyl-2-hydroxypent-4-en-1-one
SMILESC=C[C@H](CC)[C@@H](O)C(=O)N1[C@H]2c3ccccc3C[C@H]2OC1(C)C
InChIInChI=1S/C19H25NO3/c1-5-12(6-2)17(21)18(22)20-16-14-10-8-7-9-13(14)11-15(16)23-19(20,3)4/h5,7-10,12,15-17,21H,1,6,11H2,2-4H3/t12-,15-,16+,17-/m1/s1
InChIKeyAEWNGWPMOULTAL-VDNDLQMASA-N
XLogP2.82
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-1-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-3-ethyl-2-hydroxypent-4-en-1-one?
The IUPAC name of (2R,3S)-1-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-3-ethyl-2-hydroxypent-4-en-1-one (CID 10990693) is (2R,3S)-1-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-3-ethyl-2-hydroxypent-4-en-1-one.
What is the SMILES notation for (2R,3S)-1-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-3-ethyl-2-hydroxypent-4-en-1-one?
The canonical SMILES for (2R,3S)-1-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-3-ethyl-2-hydroxypent-4-en-1-one is C=C[C@H](CC)[C@@H](O)C(=O)N1[C@H]2c3ccccc3C[C@H]2OC1(C)C.
What is the InChIKey of (2R,3S)-1-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-3-ethyl-2-hydroxypent-4-en-1-one?
The InChIKey is AEWNGWPMOULTAL-VDNDLQMASA-N. The full InChI is InChI=1S/C19H25NO3/c1-5-12(6-2)17(21)18(22)20-16-14-10-8-7-9-13(14)11-15(16)23-19(20,3)4/h5,7-10,12,15-17,21H,1,6,11H2,2-4H3/t12-,15-,16+,17-/m1/s1.
What are the key properties of (2R,3S)-1-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-3-ethyl-2-hydroxypent-4-en-1-one?
(2R,3S)-1-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-3-ethyl-2-hydroxypent-4-en-1-one has a molecular weight of 315.41 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-1-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-3-ethyl-2-hydroxypent-4-en-1-one is sourced from PubChem (CID 10990693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).