2-[[(1S,5S,6R)-6-[cyclopropylmethyl(ethyl)amino]-11-hydroxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-5-yl]oxy]acetic acid

C22H29NO5 — CID 70962577

IUPAC2-[[(1S,5S,6R)-6-[cyclopropylmethyl(ethyl)amino]-11-hydroxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-5-yl]oxy]acetic acid
SMILESCCN(CC1CC1)[C@@H]1Cc2ccc(O)c3c2C2[C@H](CCC[C@]21OCC(=O)O)O3
InChIInChI=1S/C22H29NO5/c1-2-23(11-13-5-6-13)17-10-14-7-8-15(24)21-19(14)20-16(28-21)4-3-9-22(17,20)27-12-18(25)26/h7-8,13,16-17,20,24H,2-6,9-12H2,1H3,(H,25,26)/t16-,17+,20?,22+/m0/s1
InChIKeyZDGWYKRUGRVIGS-MEBFWETISA-N
MW387.48 g/mol
LogP2.92
Rot. Bonds7

About 2-[[(1S,5S,6R)-6-[cyclopropylmethyl(ethyl)amino]-11-hydroxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-5-yl]oxy]acetic acid

2-[[(1S,5S,6R)-6-[cyclopropylmethyl(ethyl)amino]-11-hydroxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-5-yl]oxy]acetic acid (PubChem CID 70962577) has the molecular formula C22H29NO5 and a molecular weight of 387.48 g/mol. Its IUPAC name is 2-[[(1S,5S,6R)-6-[cyclopropylmethyl(ethyl)amino]-11-hydroxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-5-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[(1S,5S,6R)-6-[cyclopropylmethyl(ethyl)amino]-11-hydroxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-5-yl]oxy]acetic acid
PubChem CID70962577
Molecular FormulaC22H29NO5
Molecular Weight387.48 g/mol
Exact Mass387.20
IUPAC Name2-[[(1S,5S,6R)-6-[cyclopropylmethyl(ethyl)amino]-11-hydroxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-5-yl]oxy]acetic acid
SMILESCCN(CC1CC1)[C@@H]1Cc2ccc(O)c3c2C2[C@H](CCC[C@]21OCC(=O)O)O3
InChIInChI=1S/C22H29NO5/c1-2-23(11-13-5-6-13)17-10-14-7-8-15(24)21-19(14)20-16(28-21)4-3-9-22(17,20)27-12-18(25)26/h7-8,13,16-17,20,24H,2-6,9-12H2,1H3,(H,25,26)/t16-,17+,20?,22+/m0/s1
InChIKeyZDGWYKRUGRVIGS-MEBFWETISA-N
XLogP2.92
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[(1S,5S,6R)-6-[cyclopropylmethyl(ethyl)amino]-11-hydroxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-5-yl]oxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,5S,6R)-6-[cyclopropylmethyl(ethyl)amino]-11-hydroxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-5-yl]oxy]acetic acid?
The IUPAC name of 2-[[(1S,5S,6R)-6-[cyclopropylmethyl(ethyl)amino]-11-hydroxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-5-yl]oxy]acetic acid (CID 70962577) is 2-[[(1S,5S,6R)-6-[cyclopropylmethyl(ethyl)amino]-11-hydroxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-5-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[(1S,5S,6R)-6-[cyclopropylmethyl(ethyl)amino]-11-hydroxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-5-yl]oxy]acetic acid?
The canonical SMILES for 2-[[(1S,5S,6R)-6-[cyclopropylmethyl(ethyl)amino]-11-hydroxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-5-yl]oxy]acetic acid is CCN(CC1CC1)[C@@H]1Cc2ccc(O)c3c2C2[C@H](CCC[C@]21OCC(=O)O)O3.
What is the InChIKey of 2-[[(1S,5S,6R)-6-[cyclopropylmethyl(ethyl)amino]-11-hydroxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-5-yl]oxy]acetic acid?
The InChIKey is ZDGWYKRUGRVIGS-MEBFWETISA-N. The full InChI is InChI=1S/C22H29NO5/c1-2-23(11-13-5-6-13)17-10-14-7-8-15(24)21-19(14)20-16(28-21)4-3-9-22(17,20)27-12-18(25)26/h7-8,13,16-17,20,24H,2-6,9-12H2,1H3,(H,25,26)/t16-,17+,20?,22+/m0/s1.
What are the key properties of 2-[[(1S,5S,6R)-6-[cyclopropylmethyl(ethyl)amino]-11-hydroxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-5-yl]oxy]acetic acid?
2-[[(1S,5S,6R)-6-[cyclopropylmethyl(ethyl)amino]-11-hydroxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-5-yl]oxy]acetic acid has a molecular weight of 387.48 g/mol, XLogP of 2.92, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,5S,6R)-6-[cyclopropylmethyl(ethyl)amino]-11-hydroxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-5-yl]oxy]acetic acid is sourced from PubChem (CID 70962577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).