(4aS,8aS,9S)-3-butoxy-9-(dimethylamino)-4a-hydroxy-7-phenylsulfanyl-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-4,5-dione

C23H26N2O5S — CID 129289016

IUPAC(4aS,8aS,9S)-3-butoxy-9-(dimethylamino)-4a-hydroxy-7-phenylsulfanyl-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-4,5-dione
SMILESCCCCOc1noc2c1C(=O)[C@@]1(O)C(=O)C=C(Sc3ccccc3)C[C@H]1[C@@H]2N(C)C
InChIInChI=1S/C23H26N2O5S/c1-4-5-11-29-22-18-20(30-24-22)19(25(2)3)16-12-15(31-14-9-7-6-8-10-14)13-17(26)23(16,28)21(18)27/h6-10,13,16,19,28H,4-5,11-12H2,1-3H3/t16-,19-,23-/m0/s1
InChIKeyCVAFSFMZMHUZSN-NVVBAYIOSA-N
MW442.54 g/mol
LogP3.65
Rot. Bonds7

About (4aS,8aS,9S)-3-butoxy-9-(dimethylamino)-4a-hydroxy-7-phenylsulfanyl-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-4,5-dione

(4aS,8aS,9S)-3-butoxy-9-(dimethylamino)-4a-hydroxy-7-phenylsulfanyl-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-4,5-dione (PubChem CID 129289016) has the molecular formula C23H26N2O5S and a molecular weight of 442.54 g/mol. Its IUPAC name is (4aS,8aS,9S)-3-butoxy-9-(dimethylamino)-4a-hydroxy-7-phenylsulfanyl-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-4,5-dione.

Molecular Properties

Compound Name(4aS,8aS,9S)-3-butoxy-9-(dimethylamino)-4a-hydroxy-7-phenylsulfanyl-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-4,5-dione
PubChem CID129289016
Molecular FormulaC23H26N2O5S
Molecular Weight442.54 g/mol
Exact Mass442.16
IUPAC Name(4aS,8aS,9S)-3-butoxy-9-(dimethylamino)-4a-hydroxy-7-phenylsulfanyl-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-4,5-dione
SMILESCCCCOc1noc2c1C(=O)[C@@]1(O)C(=O)C=C(Sc3ccccc3)C[C@H]1[C@@H]2N(C)C
InChIInChI=1S/C23H26N2O5S/c1-4-5-11-29-22-18-20(30-24-22)19(25(2)3)16-12-15(31-14-9-7-6-8-10-14)13-17(26)23(16,28)21(18)27/h6-10,13,16,19,28H,4-5,11-12H2,1-3H3/t16-,19-,23-/m0/s1
InChIKeyCVAFSFMZMHUZSN-NVVBAYIOSA-N
XLogP3.65
TPSA92.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aS,9S)-3-butoxy-9-(dimethylamino)-4a-hydroxy-7-phenylsulfanyl-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-4,5-dione?
The IUPAC name of (4aS,8aS,9S)-3-butoxy-9-(dimethylamino)-4a-hydroxy-7-phenylsulfanyl-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-4,5-dione (CID 129289016) is (4aS,8aS,9S)-3-butoxy-9-(dimethylamino)-4a-hydroxy-7-phenylsulfanyl-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-4,5-dione.
What is the SMILES notation for (4aS,8aS,9S)-3-butoxy-9-(dimethylamino)-4a-hydroxy-7-phenylsulfanyl-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-4,5-dione?
The canonical SMILES for (4aS,8aS,9S)-3-butoxy-9-(dimethylamino)-4a-hydroxy-7-phenylsulfanyl-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-4,5-dione is CCCCOc1noc2c1C(=O)[C@@]1(O)C(=O)C=C(Sc3ccccc3)C[C@H]1[C@@H]2N(C)C.
What is the InChIKey of (4aS,8aS,9S)-3-butoxy-9-(dimethylamino)-4a-hydroxy-7-phenylsulfanyl-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-4,5-dione?
The InChIKey is CVAFSFMZMHUZSN-NVVBAYIOSA-N. The full InChI is InChI=1S/C23H26N2O5S/c1-4-5-11-29-22-18-20(30-24-22)19(25(2)3)16-12-15(31-14-9-7-6-8-10-14)13-17(26)23(16,28)21(18)27/h6-10,13,16,19,28H,4-5,11-12H2,1-3H3/t16-,19-,23-/m0/s1.
What are the key properties of (4aS,8aS,9S)-3-butoxy-9-(dimethylamino)-4a-hydroxy-7-phenylsulfanyl-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-4,5-dione?
(4aS,8aS,9S)-3-butoxy-9-(dimethylamino)-4a-hydroxy-7-phenylsulfanyl-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-4,5-dione has a molecular weight of 442.54 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS,9S)-3-butoxy-9-(dimethylamino)-4a-hydroxy-7-phenylsulfanyl-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-4,5-dione is sourced from PubChem (CID 129289016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).