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]-5-hydroxy-1,3-benzoxazole-4-carboxylic acid

C27H32N2O7 — CID 3068837

IUPAC2-[[(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]-5-hydroxy-1,3-benzoxazole-4-carboxylic acid
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
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?/m1/s1
InChIKeyDXLFHVNETQTLLA-QBYXERAJSA-N
MW496.56 g/mol
LogP4.95
Rot. Bonds6

About 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]-5-hydroxy-1,3-benzoxazole-4-carboxylic acid

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]-5-hydroxy-1,3-benzoxazole-4-carboxylic acid (PubChem CID 3068837) has the molecular formula C27H32N2O7 and a molecular weight of 496.56 g/mol. Its IUPAC name is 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]-5-hydroxy-1,3-benzoxazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[(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]-5-hydroxy-1,3-benzoxazole-4-carboxylic acid
PubChem CID3068837
Molecular FormulaC27H32N2O7
Molecular Weight496.56 g/mol
Exact Mass496.22
IUPAC Name2-[[(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]-5-hydroxy-1,3-benzoxazole-4-carboxylic acid
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
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?/m1/s1
InChIKeyDXLFHVNETQTLLA-QBYXERAJSA-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-[[(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]-5-hydroxy-1,3-benzoxazole-4-carboxylic acid with MolForge

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Related Compounds

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CID 128567
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CID 23711637
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CID 16211362
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CID 73759809
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CID 16759513
CID 16759513
CID 1959
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CID 134368
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CID 133053831
CID 133053831

Frequently Asked Questions

What is the IUPAC name of 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]-5-hydroxy-1,3-benzoxazole-4-carboxylic acid?
The IUPAC name of 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]-5-hydroxy-1,3-benzoxazole-4-carboxylic acid (CID 3068837) is 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]-5-hydroxy-1,3-benzoxazole-4-carboxylic acid.
What is the SMILES notation for 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]-5-hydroxy-1,3-benzoxazole-4-carboxylic acid?
The canonical SMILES for 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]-5-hydroxy-1,3-benzoxazole-4-carboxylic acid 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.
What is the InChIKey of 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]-5-hydroxy-1,3-benzoxazole-4-carboxylic acid?
The InChIKey is DXLFHVNETQTLLA-QBYXERAJSA-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?/m1/s1.
What are the key properties of 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]-5-hydroxy-1,3-benzoxazole-4-carboxylic acid?
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]-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-[[(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]-5-hydroxy-1,3-benzoxazole-4-carboxylic acid is sourced from PubChem (CID 3068837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).