[(4S,5S,7R,8R,9R)-7,8,9-trihydroxy-2-(4-methoxyphenyl)-4,9-dimethyl-3-oxa-1-azaspiro[4.4]non-1-en-8-yl]methyl benzoate

C24H27NO7 — CID 102450421

IUPAC[(4S,5S,7R,8R,9R)-7,8,9-trihydroxy-2-(4-methoxyphenyl)-4,9-dimethyl-3-oxa-1-azaspiro[4.4]non-1-en-8-yl]methyl benzoate
SMILESCOc1ccc(C2=N[C@@]3(C[C@@H](O)[C@](O)(COC(=O)c4ccccc4)[C@]3(C)O)[C@H](C)O2)cc1
InChIInChI=1S/C24H27NO7/c1-15-23(25-20(32-15)16-9-11-18(30-3)12-10-16)13-19(26)24(29,22(23,2)28)14-31-21(27)17-7-5-4-6-8-17/h4-12,15,19,26,28-29H,13-14H2,1-3H3/t15-,19+,22+,23-,24+/m0/s1
InChIKeyOXDVUTFGQVXECT-DAEBVZRWSA-N
MW441.48 g/mol
LogP1.70
Rot. Bonds5

About [(4S,5S,7R,8R,9R)-7,8,9-trihydroxy-2-(4-methoxyphenyl)-4,9-dimethyl-3-oxa-1-azaspiro[4.4]non-1-en-8-yl]methyl benzoate

[(4S,5S,7R,8R,9R)-7,8,9-trihydroxy-2-(4-methoxyphenyl)-4,9-dimethyl-3-oxa-1-azaspiro[4.4]non-1-en-8-yl]methyl benzoate (PubChem CID 102450421) has the molecular formula C24H27NO7 and a molecular weight of 441.48 g/mol. Its IUPAC name is [(4S,5S,7R,8R,9R)-7,8,9-trihydroxy-2-(4-methoxyphenyl)-4,9-dimethyl-3-oxa-1-azaspiro[4.4]non-1-en-8-yl]methyl benzoate.

Molecular Properties

Compound Name[(4S,5S,7R,8R,9R)-7,8,9-trihydroxy-2-(4-methoxyphenyl)-4,9-dimethyl-3-oxa-1-azaspiro[4.4]non-1-en-8-yl]methyl benzoate
PubChem CID102450421
Molecular FormulaC24H27NO7
Molecular Weight441.48 g/mol
Exact Mass441.18
IUPAC Name[(4S,5S,7R,8R,9R)-7,8,9-trihydroxy-2-(4-methoxyphenyl)-4,9-dimethyl-3-oxa-1-azaspiro[4.4]non-1-en-8-yl]methyl benzoate
SMILESCOc1ccc(C2=N[C@@]3(C[C@@H](O)[C@](O)(COC(=O)c4ccccc4)[C@]3(C)O)[C@H](C)O2)cc1
InChIInChI=1S/C24H27NO7/c1-15-23(25-20(32-15)16-9-11-18(30-3)12-10-16)13-19(26)24(29,22(23,2)28)14-31-21(27)17-7-5-4-6-8-17/h4-12,15,19,26,28-29H,13-14H2,1-3H3/t15-,19+,22+,23-,24+/m0/s1
InChIKeyOXDVUTFGQVXECT-DAEBVZRWSA-N
XLogP1.70
TPSA117.81 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [(4S,5S,7R,8R,9R)-7,8,9-trihydroxy-2-(4-methoxyphenyl)-4,9-dimethyl-3-oxa-1-azaspiro[4.4]non-1-en-8-yl]methyl benzoate with MolForge

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Related Compounds

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(5R,6S,7S,8S,9R)-6-azido-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(4-methoxyphenyl)-4,9-dimethyl-7-(3-prop-1-en-2-ylanilino)-3-oxa-1-azaspiro[4.4]non-1-ene-8,9-diol
CID 177424749
[(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-3-hydroxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl benzoate
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[(1R,2R,4S,5R,6R,7R,8R)-4,5,7-trihydroxy-2,6,7-trimethyl-10-oxo-9-oxatricyclo[6.3.1.01,5]dodecan-6-yl]methyl benzoate
CID 102166404
[(1S,2R,5R,6S,7R,8R,11R)-5,7,11-trihydroxy-2,6,7-trimethyl-10-oxo-9-oxatricyclo[6.3.1.01,5]dodecan-6-yl]methyl benzoate
CID 10716199

Frequently Asked Questions

What is the IUPAC name of [(4S,5S,7R,8R,9R)-7,8,9-trihydroxy-2-(4-methoxyphenyl)-4,9-dimethyl-3-oxa-1-azaspiro[4.4]non-1-en-8-yl]methyl benzoate?
The IUPAC name of [(4S,5S,7R,8R,9R)-7,8,9-trihydroxy-2-(4-methoxyphenyl)-4,9-dimethyl-3-oxa-1-azaspiro[4.4]non-1-en-8-yl]methyl benzoate (CID 102450421) is [(4S,5S,7R,8R,9R)-7,8,9-trihydroxy-2-(4-methoxyphenyl)-4,9-dimethyl-3-oxa-1-azaspiro[4.4]non-1-en-8-yl]methyl benzoate.
What is the SMILES notation for [(4S,5S,7R,8R,9R)-7,8,9-trihydroxy-2-(4-methoxyphenyl)-4,9-dimethyl-3-oxa-1-azaspiro[4.4]non-1-en-8-yl]methyl benzoate?
The canonical SMILES for [(4S,5S,7R,8R,9R)-7,8,9-trihydroxy-2-(4-methoxyphenyl)-4,9-dimethyl-3-oxa-1-azaspiro[4.4]non-1-en-8-yl]methyl benzoate is COc1ccc(C2=N[C@@]3(C[C@@H](O)[C@](O)(COC(=O)c4ccccc4)[C@]3(C)O)[C@H](C)O2)cc1.
What is the InChIKey of [(4S,5S,7R,8R,9R)-7,8,9-trihydroxy-2-(4-methoxyphenyl)-4,9-dimethyl-3-oxa-1-azaspiro[4.4]non-1-en-8-yl]methyl benzoate?
The InChIKey is OXDVUTFGQVXECT-DAEBVZRWSA-N. The full InChI is InChI=1S/C24H27NO7/c1-15-23(25-20(32-15)16-9-11-18(30-3)12-10-16)13-19(26)24(29,22(23,2)28)14-31-21(27)17-7-5-4-6-8-17/h4-12,15,19,26,28-29H,13-14H2,1-3H3/t15-,19+,22+,23-,24+/m0/s1.
What are the key properties of [(4S,5S,7R,8R,9R)-7,8,9-trihydroxy-2-(4-methoxyphenyl)-4,9-dimethyl-3-oxa-1-azaspiro[4.4]non-1-en-8-yl]methyl benzoate?
[(4S,5S,7R,8R,9R)-7,8,9-trihydroxy-2-(4-methoxyphenyl)-4,9-dimethyl-3-oxa-1-azaspiro[4.4]non-1-en-8-yl]methyl benzoate has a molecular weight of 441.48 g/mol, XLogP of 1.70, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5S,7R,8R,9R)-7,8,9-trihydroxy-2-(4-methoxyphenyl)-4,9-dimethyl-3-oxa-1-azaspiro[4.4]non-1-en-8-yl]methyl benzoate is sourced from PubChem (CID 102450421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).