(5S,8S,9R)-8-benzoyl-9-hydroxy-8-methoxy-3-methyl-2-[(E,4S)-4-sulfanylhex-1-enyl]-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione

C22H25NO6S — CID 126843273

IUPAC(5S,8S,9R)-8-benzoyl-9-hydroxy-8-methoxy-3-methyl-2-[(E,4S)-4-sulfanylhex-1-enyl]-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione
SMILESCC[C@H](S)C/C=C/C1=C(C)C(=O)[C@]2(O1)C(=O)N[C@@](OC)(C(=O)c1ccccc1)[C@@H]2O
InChIInChI=1S/C22H25NO6S/c1-4-15(30)11-8-12-16-13(2)17(24)21(29-16)19(26)22(28-3,23-20(21)27)18(25)14-9-6-5-7-10-14/h5-10,12,15,19,26,30H,4,11H2,1-3H3,(H,23,27)/b12-8+/t15-,19+,21+,22+/m0/s1
InChIKeyNFXSKRFQPAQUMM-FXTNJNAMSA-N
MW431.51 g/mol
LogP1.97
Rot. Bonds7

About (5S,8S,9R)-8-benzoyl-9-hydroxy-8-methoxy-3-methyl-2-[(E,4S)-4-sulfanylhex-1-enyl]-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione

(5S,8S,9R)-8-benzoyl-9-hydroxy-8-methoxy-3-methyl-2-[(E,4S)-4-sulfanylhex-1-enyl]-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione (PubChem CID 126843273) has the molecular formula C22H25NO6S and a molecular weight of 431.51 g/mol. Its IUPAC name is (5S,8S,9R)-8-benzoyl-9-hydroxy-8-methoxy-3-methyl-2-[(E,4S)-4-sulfanylhex-1-enyl]-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione.

Molecular Properties

Compound Name(5S,8S,9R)-8-benzoyl-9-hydroxy-8-methoxy-3-methyl-2-[(E,4S)-4-sulfanylhex-1-enyl]-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione
PubChem CID126843273
Molecular FormulaC22H25NO6S
Molecular Weight431.51 g/mol
Exact Mass431.14
IUPAC Name(5S,8S,9R)-8-benzoyl-9-hydroxy-8-methoxy-3-methyl-2-[(E,4S)-4-sulfanylhex-1-enyl]-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione
SMILESCC[C@H](S)C/C=C/C1=C(C)C(=O)[C@]2(O1)C(=O)N[C@@](OC)(C(=O)c1ccccc1)[C@@H]2O
InChIInChI=1S/C22H25NO6S/c1-4-15(30)11-8-12-16-13(2)17(24)21(29-16)19(26)22(28-3,23-20(21)27)18(25)14-9-6-5-7-10-14/h5-10,12,15,19,26,30H,4,11H2,1-3H3,(H,23,27)/b12-8+/t15-,19+,21+,22+/m0/s1
InChIKeyNFXSKRFQPAQUMM-FXTNJNAMSA-N
XLogP1.97
TPSA101.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S,8S,9R)-8-benzoyl-9-hydroxy-8-methoxy-3-methyl-2-[(E,4S)-4-sulfanylhex-1-enyl]-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione?
The IUPAC name of (5S,8S,9R)-8-benzoyl-9-hydroxy-8-methoxy-3-methyl-2-[(E,4S)-4-sulfanylhex-1-enyl]-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione (CID 126843273) is (5S,8S,9R)-8-benzoyl-9-hydroxy-8-methoxy-3-methyl-2-[(E,4S)-4-sulfanylhex-1-enyl]-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione.
What is the SMILES notation for (5S,8S,9R)-8-benzoyl-9-hydroxy-8-methoxy-3-methyl-2-[(E,4S)-4-sulfanylhex-1-enyl]-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione?
The canonical SMILES for (5S,8S,9R)-8-benzoyl-9-hydroxy-8-methoxy-3-methyl-2-[(E,4S)-4-sulfanylhex-1-enyl]-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione is CC[C@H](S)C/C=C/C1=C(C)C(=O)[C@]2(O1)C(=O)N[C@@](OC)(C(=O)c1ccccc1)[C@@H]2O.
What is the InChIKey of (5S,8S,9R)-8-benzoyl-9-hydroxy-8-methoxy-3-methyl-2-[(E,4S)-4-sulfanylhex-1-enyl]-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione?
The InChIKey is NFXSKRFQPAQUMM-FXTNJNAMSA-N. The full InChI is InChI=1S/C22H25NO6S/c1-4-15(30)11-8-12-16-13(2)17(24)21(29-16)19(26)22(28-3,23-20(21)27)18(25)14-9-6-5-7-10-14/h5-10,12,15,19,26,30H,4,11H2,1-3H3,(H,23,27)/b12-8+/t15-,19+,21+,22+/m0/s1.
What are the key properties of (5S,8S,9R)-8-benzoyl-9-hydroxy-8-methoxy-3-methyl-2-[(E,4S)-4-sulfanylhex-1-enyl]-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione?
(5S,8S,9R)-8-benzoyl-9-hydroxy-8-methoxy-3-methyl-2-[(E,4S)-4-sulfanylhex-1-enyl]-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione has a molecular weight of 431.51 g/mol, XLogP of 1.97, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8S,9R)-8-benzoyl-9-hydroxy-8-methoxy-3-methyl-2-[(E,4S)-4-sulfanylhex-1-enyl]-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione is sourced from PubChem (CID 126843273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).