2-[(1R,10R,12R,17R)-6-ethoxy-9,9-dimethyl-8,18-dioxa-13-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-13-yl]acetic acid

C21H29NO5 — CID 110147561

IUPAC2-[(1R,10R,12R,17R)-6-ethoxy-9,9-dimethyl-8,18-dioxa-13-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-13-yl]acetic acid
SMILESCCOc1cccc2c1OC(C)(C)[C@@H]1C[C@@H]3[C@@H](CCCN3CC(=O)O)O[C@@H]21
InChIInChI=1S/C21H29NO5/c1-4-25-17-8-5-7-13-19-14(21(2,3)27-20(13)17)11-15-16(26-19)9-6-10-22(15)12-18(23)24/h5,7-8,14-16,19H,4,6,9-12H2,1-3H3,(H,23,24)/t14-,15-,16-,19+/m1/s1
InChIKeyXVFDPCQTMCODOQ-NNFUDEMPSA-N
MW375.47 g/mol
LogP3.25
Rot. Bonds4

About 2-[(1R,10R,12R,17R)-6-ethoxy-9,9-dimethyl-8,18-dioxa-13-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-13-yl]acetic acid

2-[(1R,10R,12R,17R)-6-ethoxy-9,9-dimethyl-8,18-dioxa-13-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-13-yl]acetic acid (PubChem CID 110147561) has the molecular formula C21H29NO5 and a molecular weight of 375.47 g/mol. Its IUPAC name is 2-[(1R,10R,12R,17R)-6-ethoxy-9,9-dimethyl-8,18-dioxa-13-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-13-yl]acetic acid.

Molecular Properties

Compound Name2-[(1R,10R,12R,17R)-6-ethoxy-9,9-dimethyl-8,18-dioxa-13-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-13-yl]acetic acid
PubChem CID110147561
Molecular FormulaC21H29NO5
Molecular Weight375.47 g/mol
Exact Mass375.20
IUPAC Name2-[(1R,10R,12R,17R)-6-ethoxy-9,9-dimethyl-8,18-dioxa-13-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-13-yl]acetic acid
SMILESCCOc1cccc2c1OC(C)(C)[C@@H]1C[C@@H]3[C@@H](CCCN3CC(=O)O)O[C@@H]21
InChIInChI=1S/C21H29NO5/c1-4-25-17-8-5-7-13-19-14(21(2,3)27-20(13)17)11-15-16(26-19)9-6-10-22(15)12-18(23)24/h5,7-8,14-16,19H,4,6,9-12H2,1-3H3,(H,23,24)/t14-,15-,16-,19+/m1/s1
InChIKeyXVFDPCQTMCODOQ-NNFUDEMPSA-N
XLogP3.25
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(1R,10R,12R,17R)-6-ethoxy-9,9-dimethyl-8,18-dioxa-13-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-13-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,10R,12R,17R)-6-ethoxy-9,9-dimethyl-8,18-dioxa-13-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-13-yl]acetic acid?
The IUPAC name of 2-[(1R,10R,12R,17R)-6-ethoxy-9,9-dimethyl-8,18-dioxa-13-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-13-yl]acetic acid (CID 110147561) is 2-[(1R,10R,12R,17R)-6-ethoxy-9,9-dimethyl-8,18-dioxa-13-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-13-yl]acetic acid.
What is the SMILES notation for 2-[(1R,10R,12R,17R)-6-ethoxy-9,9-dimethyl-8,18-dioxa-13-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-13-yl]acetic acid?
The canonical SMILES for 2-[(1R,10R,12R,17R)-6-ethoxy-9,9-dimethyl-8,18-dioxa-13-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-13-yl]acetic acid is CCOc1cccc2c1OC(C)(C)[C@@H]1C[C@@H]3[C@@H](CCCN3CC(=O)O)O[C@@H]21.
What is the InChIKey of 2-[(1R,10R,12R,17R)-6-ethoxy-9,9-dimethyl-8,18-dioxa-13-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-13-yl]acetic acid?
The InChIKey is XVFDPCQTMCODOQ-NNFUDEMPSA-N. The full InChI is InChI=1S/C21H29NO5/c1-4-25-17-8-5-7-13-19-14(21(2,3)27-20(13)17)11-15-16(26-19)9-6-10-22(15)12-18(23)24/h5,7-8,14-16,19H,4,6,9-12H2,1-3H3,(H,23,24)/t14-,15-,16-,19+/m1/s1.
What are the key properties of 2-[(1R,10R,12R,17R)-6-ethoxy-9,9-dimethyl-8,18-dioxa-13-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-13-yl]acetic acid?
2-[(1R,10R,12R,17R)-6-ethoxy-9,9-dimethyl-8,18-dioxa-13-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-13-yl]acetic acid has a molecular weight of 375.47 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,10R,12R,17R)-6-ethoxy-9,9-dimethyl-8,18-dioxa-13-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-13-yl]acetic acid is sourced from PubChem (CID 110147561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).