(3S,6E,13R,15R)-15-tert-butyl-3,8,13-trimethyl-1-oxa-8-azacyclopentadec-6-ene-2,9-dione

C20H35NO3 — CID 118722919

IUPAC(3S,6E,13R,15R)-15-tert-butyl-3,8,13-trimethyl-1-oxa-8-azacyclopentadec-6-ene-2,9-dione
SMILESC[C@@H]1CCCC(=O)N(C)/C=C/CC[C@H](C)C(=O)O[C@@H](C(C)(C)C)C1
InChIInChI=1S/C20H35NO3/c1-15-10-9-12-18(22)21(6)13-8-7-11-16(2)19(23)24-17(14-15)20(3,4)5/h8,13,15-17H,7,9-12,14H2,1-6H3/b13-8+/t15-,16+,17-/m1/s1
InChIKeyWRIPSIKIDAUKBP-NRXUCUCMSA-N
MW337.50 g/mol
LogP4.54
Rot. Bonds

About (3S,6E,13R,15R)-15-tert-butyl-3,8,13-trimethyl-1-oxa-8-azacyclopentadec-6-ene-2,9-dione

(3S,6E,13R,15R)-15-tert-butyl-3,8,13-trimethyl-1-oxa-8-azacyclopentadec-6-ene-2,9-dione (PubChem CID 118722919) has the molecular formula C20H35NO3 and a molecular weight of 337.50 g/mol. Its IUPAC name is (3S,6E,13R,15R)-15-tert-butyl-3,8,13-trimethyl-1-oxa-8-azacyclopentadec-6-ene-2,9-dione.

Molecular Properties

Compound Name(3S,6E,13R,15R)-15-tert-butyl-3,8,13-trimethyl-1-oxa-8-azacyclopentadec-6-ene-2,9-dione
PubChem CID118722919
Molecular FormulaC20H35NO3
Molecular Weight337.50 g/mol
Exact Mass337.26
IUPAC Name(3S,6E,13R,15R)-15-tert-butyl-3,8,13-trimethyl-1-oxa-8-azacyclopentadec-6-ene-2,9-dione
SMILESC[C@@H]1CCCC(=O)N(C)/C=C/CC[C@H](C)C(=O)O[C@@H](C(C)(C)C)C1
InChIInChI=1S/C20H35NO3/c1-15-10-9-12-18(22)21(6)13-8-7-11-16(2)19(23)24-17(14-15)20(3,4)5/h8,13,15-17H,7,9-12,14H2,1-6H3/b13-8+/t15-,16+,17-/m1/s1
InChIKeyWRIPSIKIDAUKBP-NRXUCUCMSA-N
XLogP4.54
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.50
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,6E,13R,15R)-15-tert-butyl-3,8,13-trimethyl-1-oxa-8-azacyclopentadec-6-ene-2,9-dione?
The IUPAC name of (3S,6E,13R,15R)-15-tert-butyl-3,8,13-trimethyl-1-oxa-8-azacyclopentadec-6-ene-2,9-dione (CID 118722919) is (3S,6E,13R,15R)-15-tert-butyl-3,8,13-trimethyl-1-oxa-8-azacyclopentadec-6-ene-2,9-dione.
What is the SMILES notation for (3S,6E,13R,15R)-15-tert-butyl-3,8,13-trimethyl-1-oxa-8-azacyclopentadec-6-ene-2,9-dione?
The canonical SMILES for (3S,6E,13R,15R)-15-tert-butyl-3,8,13-trimethyl-1-oxa-8-azacyclopentadec-6-ene-2,9-dione is C[C@@H]1CCCC(=O)N(C)/C=C/CC[C@H](C)C(=O)O[C@@H](C(C)(C)C)C1.
What is the InChIKey of (3S,6E,13R,15R)-15-tert-butyl-3,8,13-trimethyl-1-oxa-8-azacyclopentadec-6-ene-2,9-dione?
The InChIKey is WRIPSIKIDAUKBP-NRXUCUCMSA-N. The full InChI is InChI=1S/C20H35NO3/c1-15-10-9-12-18(22)21(6)13-8-7-11-16(2)19(23)24-17(14-15)20(3,4)5/h8,13,15-17H,7,9-12,14H2,1-6H3/b13-8+/t15-,16+,17-/m1/s1.
What are the key properties of (3S,6E,13R,15R)-15-tert-butyl-3,8,13-trimethyl-1-oxa-8-azacyclopentadec-6-ene-2,9-dione?
(3S,6E,13R,15R)-15-tert-butyl-3,8,13-trimethyl-1-oxa-8-azacyclopentadec-6-ene-2,9-dione has a molecular weight of 337.50 g/mol, XLogP of 4.54, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6E,13R,15R)-15-tert-butyl-3,8,13-trimethyl-1-oxa-8-azacyclopentadec-6-ene-2,9-dione is sourced from PubChem (CID 118722919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).