sodium 4-carboxy-2-[[(3R,8R,9R)-3,9-dimethyl-2-[1-oxo-1-(1H-pyrrol-2-yl)propan-2-yl]-1,7-dioxaspiro[5.5]undecan-8-yl]methyl]-1,3-benzoxazol-5-olate

C27H31N2NaO7 — CID 138402428

IUPACsodium 4-carboxy-2-[[(3R,8R,9R)-3,9-dimethyl-2-[1-oxo-1-(1H-pyrrol-2-yl)propan-2-yl]-1,7-dioxaspiro[5.5]undecan-8-yl]methyl]-1,3-benzoxazol-5-olate
SMILESCC(C(=O)c1ccc[nH]1)C1OC2(CC[C@H]1C)CC[C@@H](C)[C@@H](Cc1nc3c(C(=O)O)c([O-])ccc3o1)O2.[Na+]
InChIInChI=1S/C27H32N2O7.Na/c1-14-8-10-27(11-9-15(2)25(36-27)16(3)24(31)17-5-4-12-28-17)35-20(14)13-21-29-23-19(34-21)7-6-18(30)22(23)26(32)33;/h4-7,12,14-16,20,25,28,30H,8-11,13H2,1-3H3,(H,32,33);/q;+1/p-1/t14-,15-,16?,20-,25?,27?;/m1./s1
InChIKeyZEGIHBLBGVCPCI-VRWHKJGYSA-M
MW518.54 g/mol
LogP1.32
Rot. Bonds6

About sodium 4-carboxy-2-[[(3R,8R,9R)-3,9-dimethyl-2-[1-oxo-1-(1H-pyrrol-2-yl)propan-2-yl]-1,7-dioxaspiro[5.5]undecan-8-yl]methyl]-1,3-benzoxazol-5-olate

sodium 4-carboxy-2-[[(3R,8R,9R)-3,9-dimethyl-2-[1-oxo-1-(1H-pyrrol-2-yl)propan-2-yl]-1,7-dioxaspiro[5.5]undecan-8-yl]methyl]-1,3-benzoxazol-5-olate (PubChem CID 138402428) has the molecular formula C27H31N2NaO7 and a molecular weight of 518.54 g/mol. Its IUPAC name is sodium 4-carboxy-2-[[(3R,8R,9R)-3,9-dimethyl-2-[1-oxo-1-(1H-pyrrol-2-yl)propan-2-yl]-1,7-dioxaspiro[5.5]undecan-8-yl]methyl]-1,3-benzoxazol-5-olate.

Molecular Properties

Compound Namesodium 4-carboxy-2-[[(3R,8R,9R)-3,9-dimethyl-2-[1-oxo-1-(1H-pyrrol-2-yl)propan-2-yl]-1,7-dioxaspiro[5.5]undecan-8-yl]methyl]-1,3-benzoxazol-5-olate
PubChem CID138402428
Molecular FormulaC27H31N2NaO7
Molecular Weight518.54 g/mol
Exact Mass518.20
IUPAC Namesodium 4-carboxy-2-[[(3R,8R,9R)-3,9-dimethyl-2-[1-oxo-1-(1H-pyrrol-2-yl)propan-2-yl]-1,7-dioxaspiro[5.5]undecan-8-yl]methyl]-1,3-benzoxazol-5-olate
SMILESCC(C(=O)c1ccc[nH]1)C1OC2(CC[C@H]1C)CC[C@@H](C)[C@@H](Cc1nc3c(C(=O)O)c([O-])ccc3o1)O2.[Na+]
InChIInChI=1S/C27H32N2O7.Na/c1-14-8-10-27(11-9-15(2)25(36-27)16(3)24(31)17-5-4-12-28-17)35-20(14)13-21-29-23-19(34-21)7-6-18(30)22(23)26(32)33;/h4-7,12,14-16,20,25,28,30H,8-11,13H2,1-3H3,(H,32,33);/q;+1/p-1/t14-,15-,16?,20-,25?,27?;/m1./s1
InChIKeyZEGIHBLBGVCPCI-VRWHKJGYSA-M
XLogP1.32
TPSA137.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.54
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze sodium 4-carboxy-2-[[(3R,8R,9R)-3,9-dimethyl-2-[1-oxo-1-(1H-pyrrol-2-yl)propan-2-yl]-1,7-dioxaspiro[5.5]undecan-8-yl]methyl]-1,3-benzoxazol-5-olate with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium 4-carboxy-2-[[(3R,8R,9R)-3,9-dimethyl-2-[1-oxo-1-(1H-pyrrol-2-yl)propan-2-yl]-1,7-dioxaspiro[5.5]undecan-8-yl]methyl]-1,3-benzoxazol-5-olate?
The IUPAC name of sodium 4-carboxy-2-[[(3R,8R,9R)-3,9-dimethyl-2-[1-oxo-1-(1H-pyrrol-2-yl)propan-2-yl]-1,7-dioxaspiro[5.5]undecan-8-yl]methyl]-1,3-benzoxazol-5-olate (CID 138402428) is sodium 4-carboxy-2-[[(3R,8R,9R)-3,9-dimethyl-2-[1-oxo-1-(1H-pyrrol-2-yl)propan-2-yl]-1,7-dioxaspiro[5.5]undecan-8-yl]methyl]-1,3-benzoxazol-5-olate.
What is the SMILES notation for sodium 4-carboxy-2-[[(3R,8R,9R)-3,9-dimethyl-2-[1-oxo-1-(1H-pyrrol-2-yl)propan-2-yl]-1,7-dioxaspiro[5.5]undecan-8-yl]methyl]-1,3-benzoxazol-5-olate?
The canonical SMILES for sodium 4-carboxy-2-[[(3R,8R,9R)-3,9-dimethyl-2-[1-oxo-1-(1H-pyrrol-2-yl)propan-2-yl]-1,7-dioxaspiro[5.5]undecan-8-yl]methyl]-1,3-benzoxazol-5-olate is CC(C(=O)c1ccc[nH]1)C1OC2(CC[C@H]1C)CC[C@@H](C)[C@@H](Cc1nc3c(C(=O)O)c([O-])ccc3o1)O2.[Na+].
What is the InChIKey of sodium 4-carboxy-2-[[(3R,8R,9R)-3,9-dimethyl-2-[1-oxo-1-(1H-pyrrol-2-yl)propan-2-yl]-1,7-dioxaspiro[5.5]undecan-8-yl]methyl]-1,3-benzoxazol-5-olate?
The InChIKey is ZEGIHBLBGVCPCI-VRWHKJGYSA-M. The full InChI is InChI=1S/C27H32N2O7.Na/c1-14-8-10-27(11-9-15(2)25(36-27)16(3)24(31)17-5-4-12-28-17)35-20(14)13-21-29-23-19(34-21)7-6-18(30)22(23)26(32)33;/h4-7,12,14-16,20,25,28,30H,8-11,13H2,1-3H3,(H,32,33);/q;+1/p-1/t14-,15-,16?,20-,25?,27?;/m1./s1.
What are the key properties of sodium 4-carboxy-2-[[(3R,8R,9R)-3,9-dimethyl-2-[1-oxo-1-(1H-pyrrol-2-yl)propan-2-yl]-1,7-dioxaspiro[5.5]undecan-8-yl]methyl]-1,3-benzoxazol-5-olate?
sodium 4-carboxy-2-[[(3R,8R,9R)-3,9-dimethyl-2-[1-oxo-1-(1H-pyrrol-2-yl)propan-2-yl]-1,7-dioxaspiro[5.5]undecan-8-yl]methyl]-1,3-benzoxazol-5-olate has a molecular weight of 518.54 g/mol, XLogP of 1.32, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-carboxy-2-[[(3R,8R,9R)-3,9-dimethyl-2-[1-oxo-1-(1H-pyrrol-2-yl)propan-2-yl]-1,7-dioxaspiro[5.5]undecan-8-yl]methyl]-1,3-benzoxazol-5-olate is sourced from PubChem (CID 138402428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).