2-[[(2R,3R,6R,8R,9S)-3,9-dimethyl-2-[(2S)-1-oxo-1-(1H-pyrrol-2-yl)propan-2-yl]-1,7-dioxaspiro[5.5]undecan-8-yl]methyl]-5-hydroxy-1,3-benzoxazole-4-carboxylic acid

C27H32N2O7 — CID 163039476

IUPAC2-[[(2R,3R,6R,8R,9S)-3,9-dimethyl-2-[(2S)-1-oxo-1-(1H-pyrrol-2-yl)propan-2-yl]-1,7-dioxaspiro[5.5]undecan-8-yl]methyl]-5-hydroxy-1,3-benzoxazole-4-carboxylic acid
SMILESC[C@@H]1CC[C@@]2(CC[C@H](C)[C@@H](Cc3nc4c(C(=O)O)c(O)ccc4o3)O2)O[C@H]1[C@H](C)C(=O)c1ccc[nH]1
InChIInChI=1S/C27H32N2O7/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)/t14-,15+,16+,20+,25+,27+/m0/s1
InChIKeyDXLFHVNETQTLLA-KNZNRMDFSA-N
MW496.56 g/mol
LogP4.95
Rot. Bonds6

About 2-[[(2R,3R,6R,8R,9S)-3,9-dimethyl-2-[(2S)-1-oxo-1-(1H-pyrrol-2-yl)propan-2-yl]-1,7-dioxaspiro[5.5]undecan-8-yl]methyl]-5-hydroxy-1,3-benzoxazole-4-carboxylic acid

2-[[(2R,3R,6R,8R,9S)-3,9-dimethyl-2-[(2S)-1-oxo-1-(1H-pyrrol-2-yl)propan-2-yl]-1,7-dioxaspiro[5.5]undecan-8-yl]methyl]-5-hydroxy-1,3-benzoxazole-4-carboxylic acid (PubChem CID 163039476) has the molecular formula C27H32N2O7 and a molecular weight of 496.56 g/mol. Its IUPAC name is 2-[[(2R,3R,6R,8R,9S)-3,9-dimethyl-2-[(2S)-1-oxo-1-(1H-pyrrol-2-yl)propan-2-yl]-1,7-dioxaspiro[5.5]undecan-8-yl]methyl]-5-hydroxy-1,3-benzoxazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[(2R,3R,6R,8R,9S)-3,9-dimethyl-2-[(2S)-1-oxo-1-(1H-pyrrol-2-yl)propan-2-yl]-1,7-dioxaspiro[5.5]undecan-8-yl]methyl]-5-hydroxy-1,3-benzoxazole-4-carboxylic acid
PubChem CID163039476
Molecular FormulaC27H32N2O7
Molecular Weight496.56 g/mol
Exact Mass496.22
IUPAC Name2-[[(2R,3R,6R,8R,9S)-3,9-dimethyl-2-[(2S)-1-oxo-1-(1H-pyrrol-2-yl)propan-2-yl]-1,7-dioxaspiro[5.5]undecan-8-yl]methyl]-5-hydroxy-1,3-benzoxazole-4-carboxylic acid
SMILESC[C@@H]1CC[C@@]2(CC[C@H](C)[C@@H](Cc3nc4c(C(=O)O)c(O)ccc4o3)O2)O[C@H]1[C@H](C)C(=O)c1ccc[nH]1
InChIInChI=1S/C27H32N2O7/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)/t14-,15+,16+,20+,25+,27+/m0/s1
InChIKeyDXLFHVNETQTLLA-KNZNRMDFSA-N
XLogP4.95
TPSA134.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.56
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[[(2R,3R,6R,8R,9S)-3,9-dimethyl-2-[(2S)-1-oxo-1-(1H-pyrrol-2-yl)propan-2-yl]-1,7-dioxaspiro[5.5]undecan-8-yl]methyl]-5-hydroxy-1,3-benzoxazole-4-carboxylic acid with MolForge

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Related Compounds

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5-(Methylamino)-2-[[(2S,3R,5R,8S,9S)-3,5,9-trimethyl-2-[(2R)-1-oxo-1-(1H-pyrrol-2-yl)propan-2-yl]-1,7-dioxaspiro[5.5]undecan-8-yl]methyl]-1,3-benzoxazole-4-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,3R,6R,8R,9S)-3,9-dimethyl-2-[(2S)-1-oxo-1-(1H-pyrrol-2-yl)propan-2-yl]-1,7-dioxaspiro[5.5]undecan-8-yl]methyl]-5-hydroxy-1,3-benzoxazole-4-carboxylic acid?
The IUPAC name of 2-[[(2R,3R,6R,8R,9S)-3,9-dimethyl-2-[(2S)-1-oxo-1-(1H-pyrrol-2-yl)propan-2-yl]-1,7-dioxaspiro[5.5]undecan-8-yl]methyl]-5-hydroxy-1,3-benzoxazole-4-carboxylic acid (CID 163039476) is 2-[[(2R,3R,6R,8R,9S)-3,9-dimethyl-2-[(2S)-1-oxo-1-(1H-pyrrol-2-yl)propan-2-yl]-1,7-dioxaspiro[5.5]undecan-8-yl]methyl]-5-hydroxy-1,3-benzoxazole-4-carboxylic acid.
What is the SMILES notation for 2-[[(2R,3R,6R,8R,9S)-3,9-dimethyl-2-[(2S)-1-oxo-1-(1H-pyrrol-2-yl)propan-2-yl]-1,7-dioxaspiro[5.5]undecan-8-yl]methyl]-5-hydroxy-1,3-benzoxazole-4-carboxylic acid?
The canonical SMILES for 2-[[(2R,3R,6R,8R,9S)-3,9-dimethyl-2-[(2S)-1-oxo-1-(1H-pyrrol-2-yl)propan-2-yl]-1,7-dioxaspiro[5.5]undecan-8-yl]methyl]-5-hydroxy-1,3-benzoxazole-4-carboxylic acid is C[C@@H]1CC[C@@]2(CC[C@H](C)[C@@H](Cc3nc4c(C(=O)O)c(O)ccc4o3)O2)O[C@H]1[C@H](C)C(=O)c1ccc[nH]1.
What is the InChIKey of 2-[[(2R,3R,6R,8R,9S)-3,9-dimethyl-2-[(2S)-1-oxo-1-(1H-pyrrol-2-yl)propan-2-yl]-1,7-dioxaspiro[5.5]undecan-8-yl]methyl]-5-hydroxy-1,3-benzoxazole-4-carboxylic acid?
The InChIKey is DXLFHVNETQTLLA-KNZNRMDFSA-N. The full InChI is InChI=1S/C27H32N2O7/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)/t14-,15+,16+,20+,25+,27+/m0/s1.
What are the key properties of 2-[[(2R,3R,6R,8R,9S)-3,9-dimethyl-2-[(2S)-1-oxo-1-(1H-pyrrol-2-yl)propan-2-yl]-1,7-dioxaspiro[5.5]undecan-8-yl]methyl]-5-hydroxy-1,3-benzoxazole-4-carboxylic acid?
2-[[(2R,3R,6R,8R,9S)-3,9-dimethyl-2-[(2S)-1-oxo-1-(1H-pyrrol-2-yl)propan-2-yl]-1,7-dioxaspiro[5.5]undecan-8-yl]methyl]-5-hydroxy-1,3-benzoxazole-4-carboxylic acid has a molecular weight of 496.56 g/mol, XLogP of 4.95, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R,3R,6R,8R,9S)-3,9-dimethyl-2-[(2S)-1-oxo-1-(1H-pyrrol-2-yl)propan-2-yl]-1,7-dioxaspiro[5.5]undecan-8-yl]methyl]-5-hydroxy-1,3-benzoxazole-4-carboxylic acid is sourced from PubChem (CID 163039476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).