(4aR,9S)-9-[bis(prop-2-enyl)amino]-3-butoxy-4a-hydroxy-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-4,5-dione

C21H26N2O5 — CID 121290124

IUPAC(4aR,9S)-9-[bis(prop-2-enyl)amino]-3-butoxy-4a-hydroxy-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-4,5-dione
SMILESC=CCN(CC=C)[C@@H]1c2onc(OCCCC)c2C(=O)[C@]2(O)C(=O)C=CCC12
InChIInChI=1S/C21H26N2O5/c1-4-7-13-27-20-16-18(28-22-20)17(23(11-5-2)12-6-3)14-9-8-10-15(24)21(14,26)19(16)25/h5-6,8,10,14,17,26H,2-4,7,9,11-13H2,1H3/t14?,17-,21+/m0/s1
InChIKeyWZDOXEGPQXBOBT-NPSBWMBFSA-N
MW386.45 g/mol
LogP2.64
Rot. Bonds9

About (4aR,9S)-9-[bis(prop-2-enyl)amino]-3-butoxy-4a-hydroxy-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-4,5-dione

(4aR,9S)-9-[bis(prop-2-enyl)amino]-3-butoxy-4a-hydroxy-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-4,5-dione (PubChem CID 121290124) has the molecular formula C21H26N2O5 and a molecular weight of 386.45 g/mol. Its IUPAC name is (4aR,9S)-9-[bis(prop-2-enyl)amino]-3-butoxy-4a-hydroxy-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-4,5-dione.

Molecular Properties

Compound Name(4aR,9S)-9-[bis(prop-2-enyl)amino]-3-butoxy-4a-hydroxy-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-4,5-dione
PubChem CID121290124
Molecular FormulaC21H26N2O5
Molecular Weight386.45 g/mol
Exact Mass386.18
IUPAC Name(4aR,9S)-9-[bis(prop-2-enyl)amino]-3-butoxy-4a-hydroxy-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-4,5-dione
SMILESC=CCN(CC=C)[C@@H]1c2onc(OCCCC)c2C(=O)[C@]2(O)C(=O)C=CCC12
InChIInChI=1S/C21H26N2O5/c1-4-7-13-27-20-16-18(28-22-20)17(23(11-5-2)12-6-3)14-9-8-10-15(24)21(14,26)19(16)25/h5-6,8,10,14,17,26H,2-4,7,9,11-13H2,1H3/t14?,17-,21+/m0/s1
InChIKeyWZDOXEGPQXBOBT-NPSBWMBFSA-N
XLogP2.64
TPSA92.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4aR,9S)-9-[bis(prop-2-enyl)amino]-3-butoxy-4a-hydroxy-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-4,5-dione?
The IUPAC name of (4aR,9S)-9-[bis(prop-2-enyl)amino]-3-butoxy-4a-hydroxy-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-4,5-dione (CID 121290124) is (4aR,9S)-9-[bis(prop-2-enyl)amino]-3-butoxy-4a-hydroxy-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-4,5-dione.
What is the SMILES notation for (4aR,9S)-9-[bis(prop-2-enyl)amino]-3-butoxy-4a-hydroxy-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-4,5-dione?
The canonical SMILES for (4aR,9S)-9-[bis(prop-2-enyl)amino]-3-butoxy-4a-hydroxy-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-4,5-dione is C=CCN(CC=C)[C@@H]1c2onc(OCCCC)c2C(=O)[C@]2(O)C(=O)C=CCC12.
What is the InChIKey of (4aR,9S)-9-[bis(prop-2-enyl)amino]-3-butoxy-4a-hydroxy-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-4,5-dione?
The InChIKey is WZDOXEGPQXBOBT-NPSBWMBFSA-N. The full InChI is InChI=1S/C21H26N2O5/c1-4-7-13-27-20-16-18(28-22-20)17(23(11-5-2)12-6-3)14-9-8-10-15(24)21(14,26)19(16)25/h5-6,8,10,14,17,26H,2-4,7,9,11-13H2,1H3/t14?,17-,21+/m0/s1.
What are the key properties of (4aR,9S)-9-[bis(prop-2-enyl)amino]-3-butoxy-4a-hydroxy-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-4,5-dione?
(4aR,9S)-9-[bis(prop-2-enyl)amino]-3-butoxy-4a-hydroxy-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-4,5-dione has a molecular weight of 386.45 g/mol, XLogP of 2.64, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,9S)-9-[bis(prop-2-enyl)amino]-3-butoxy-4a-hydroxy-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-4,5-dione is sourced from PubChem (CID 121290124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).