(5S,8S,9R)-8-benzoyl-2-[(Z,1S,2S)-1,2-bis(methoxymethoxy)hex-3-enyl]-8-hydroxy-9-(methoxymethoxy)-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione

C27H35NO11 — CID 11444214

IUPAC(5S,8S,9R)-8-benzoyl-2-[(Z,1S,2S)-1,2-bis(methoxymethoxy)hex-3-enyl]-8-hydroxy-9-(methoxymethoxy)-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione
SMILESCC/C=C\[C@H](OCOC)[C@H](OCOC)C1=C(C)C(=O)[C@]2(O1)C(=O)N[C@@](O)(C(=O)c1ccccc1)[C@@H]2OCOC
InChIInChI=1S/C27H35NO11/c1-6-7-13-19(36-14-33-3)21(37-15-34-4)20-17(2)22(29)26(39-20)24(38-16-35-5)27(32,28-25(26)31)23(30)18-11-9-8-10-12-18/h7-13,19,21,24,32H,6,14-16H2,1-5H3,(H,28,31)/b13-7-/t19-,21-,24+,26+,27+/m0/s1
InChIKeyRWQBHOMAXYSIPC-ZVNRWZPSSA-N
MW549.57 g/mol
LogP1.23
Rot. Bonds15

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

(5S,8S,9R)-8-benzoyl-2-[(Z,1S,2S)-1,2-bis(methoxymethoxy)hex-3-enyl]-8-hydroxy-9-(methoxymethoxy)-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione (PubChem CID 11444214) has the molecular formula C27H35NO11 and a molecular weight of 549.57 g/mol. Its IUPAC name is (5S,8S,9R)-8-benzoyl-2-[(Z,1S,2S)-1,2-bis(methoxymethoxy)hex-3-enyl]-8-hydroxy-9-(methoxymethoxy)-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione.

Molecular Properties

Compound Name(5S,8S,9R)-8-benzoyl-2-[(Z,1S,2S)-1,2-bis(methoxymethoxy)hex-3-enyl]-8-hydroxy-9-(methoxymethoxy)-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione
PubChem CID11444214
Molecular FormulaC27H35NO11
Molecular Weight549.57 g/mol
Exact Mass549.22
IUPAC Name(5S,8S,9R)-8-benzoyl-2-[(Z,1S,2S)-1,2-bis(methoxymethoxy)hex-3-enyl]-8-hydroxy-9-(methoxymethoxy)-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione
SMILESCC/C=C\[C@H](OCOC)[C@H](OCOC)C1=C(C)C(=O)[C@]2(O1)C(=O)N[C@@](O)(C(=O)c1ccccc1)[C@@H]2OCOC
InChIInChI=1S/C27H35NO11/c1-6-7-13-19(36-14-33-3)21(37-15-34-4)20-17(2)22(29)26(39-20)24(38-16-35-5)27(32,28-25(26)31)23(30)18-11-9-8-10-12-18/h7-13,19,21,24,32H,6,14-16H2,1-5H3,(H,28,31)/b13-7-/t19-,21-,24+,26+,27+/m0/s1
InChIKeyRWQBHOMAXYSIPC-ZVNRWZPSSA-N
XLogP1.23
TPSA148.08 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.57
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S,8S,9R)-8-benzoyl-2-[(Z,1S,2S)-1,2-bis(methoxymethoxy)hex-3-enyl]-8-hydroxy-9-(methoxymethoxy)-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione?
The IUPAC name of (5S,8S,9R)-8-benzoyl-2-[(Z,1S,2S)-1,2-bis(methoxymethoxy)hex-3-enyl]-8-hydroxy-9-(methoxymethoxy)-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione (CID 11444214) is (5S,8S,9R)-8-benzoyl-2-[(Z,1S,2S)-1,2-bis(methoxymethoxy)hex-3-enyl]-8-hydroxy-9-(methoxymethoxy)-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione.
What is the SMILES notation for (5S,8S,9R)-8-benzoyl-2-[(Z,1S,2S)-1,2-bis(methoxymethoxy)hex-3-enyl]-8-hydroxy-9-(methoxymethoxy)-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione?
The canonical SMILES for (5S,8S,9R)-8-benzoyl-2-[(Z,1S,2S)-1,2-bis(methoxymethoxy)hex-3-enyl]-8-hydroxy-9-(methoxymethoxy)-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione is CC/C=C\[C@H](OCOC)[C@H](OCOC)C1=C(C)C(=O)[C@]2(O1)C(=O)N[C@@](O)(C(=O)c1ccccc1)[C@@H]2OCOC.
What is the InChIKey of (5S,8S,9R)-8-benzoyl-2-[(Z,1S,2S)-1,2-bis(methoxymethoxy)hex-3-enyl]-8-hydroxy-9-(methoxymethoxy)-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione?
The InChIKey is RWQBHOMAXYSIPC-ZVNRWZPSSA-N. The full InChI is InChI=1S/C27H35NO11/c1-6-7-13-19(36-14-33-3)21(37-15-34-4)20-17(2)22(29)26(39-20)24(38-16-35-5)27(32,28-25(26)31)23(30)18-11-9-8-10-12-18/h7-13,19,21,24,32H,6,14-16H2,1-5H3,(H,28,31)/b13-7-/t19-,21-,24+,26+,27+/m0/s1.
What are the key properties of (5S,8S,9R)-8-benzoyl-2-[(Z,1S,2S)-1,2-bis(methoxymethoxy)hex-3-enyl]-8-hydroxy-9-(methoxymethoxy)-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione?
(5S,8S,9R)-8-benzoyl-2-[(Z,1S,2S)-1,2-bis(methoxymethoxy)hex-3-enyl]-8-hydroxy-9-(methoxymethoxy)-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione has a molecular weight of 549.57 g/mol, XLogP of 1.23, 15 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8S,9R)-8-benzoyl-2-[(Z,1S,2S)-1,2-bis(methoxymethoxy)hex-3-enyl]-8-hydroxy-9-(methoxymethoxy)-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione is sourced from PubChem (CID 11444214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).