(1S,10S,12S,17S)-6-ethoxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-triene

C19H27NO3 — CID 110144890

IUPAC(1S,10S,12S,17S)-6-ethoxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-triene
SMILESCCOc1cccc2c1OC(C)(C)[C@H]1C[C@H]3CNCC[C@@H]3O[C@H]21
InChIInChI=1S/C19H27NO3/c1-4-21-16-7-5-6-13-17-14(19(2,3)23-18(13)16)10-12-11-20-9-8-15(12)22-17/h5-7,12,14-15,17,20H,4,8-11H2,1-3H3/t12-,14-,15-,17+/m0/s1
InChIKeyMPIADRJTPOIXMN-NZUILWFCSA-N
MW317.43 g/mol
LogP3.31
Rot. Bonds2

About (1S,10S,12S,17S)-6-ethoxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-triene

(1S,10S,12S,17S)-6-ethoxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-triene (PubChem CID 110144890) has the molecular formula C19H27NO3 and a molecular weight of 317.43 g/mol. Its IUPAC name is (1S,10S,12S,17S)-6-ethoxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-triene.

Molecular Properties

Compound Name(1S,10S,12S,17S)-6-ethoxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-triene
PubChem CID110144890
Molecular FormulaC19H27NO3
Molecular Weight317.43 g/mol
Exact Mass317.20
IUPAC Name(1S,10S,12S,17S)-6-ethoxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-triene
SMILESCCOc1cccc2c1OC(C)(C)[C@H]1C[C@H]3CNCC[C@@H]3O[C@H]21
InChIInChI=1S/C19H27NO3/c1-4-21-16-7-5-6-13-17-14(19(2,3)23-18(13)16)10-12-11-20-9-8-15(12)22-17/h5-7,12,14-15,17,20H,4,8-11H2,1-3H3/t12-,14-,15-,17+/m0/s1
InChIKeyMPIADRJTPOIXMN-NZUILWFCSA-N
XLogP3.31
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,10S,12S,17S)-6-ethoxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-triene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,10S,12S,17S)-6-ethoxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-triene?
The IUPAC name of (1S,10S,12S,17S)-6-ethoxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-triene (CID 110144890) is (1S,10S,12S,17S)-6-ethoxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-triene.
What is the SMILES notation for (1S,10S,12S,17S)-6-ethoxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-triene?
The canonical SMILES for (1S,10S,12S,17S)-6-ethoxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-triene is CCOc1cccc2c1OC(C)(C)[C@H]1C[C@H]3CNCC[C@@H]3O[C@H]21.
What is the InChIKey of (1S,10S,12S,17S)-6-ethoxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-triene?
The InChIKey is MPIADRJTPOIXMN-NZUILWFCSA-N. The full InChI is InChI=1S/C19H27NO3/c1-4-21-16-7-5-6-13-17-14(19(2,3)23-18(13)16)10-12-11-20-9-8-15(12)22-17/h5-7,12,14-15,17,20H,4,8-11H2,1-3H3/t12-,14-,15-,17+/m0/s1.
What are the key properties of (1S,10S,12S,17S)-6-ethoxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-triene?
(1S,10S,12S,17S)-6-ethoxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-triene has a molecular weight of 317.43 g/mol, XLogP of 3.31, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,10S,12S,17S)-6-ethoxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-triene is sourced from PubChem (CID 110144890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).