(2R,3S,6R,8Z)-3,4,6-trimethyl-2-phenyl-1-oxa-4-azacyclododec-8-ene-5,12-dione

C19H25NO3 — CID 140637251

IUPAC(2R,3S,6R,8Z)-3,4,6-trimethyl-2-phenyl-1-oxa-4-azacyclododec-8-ene-5,12-dione
SMILESC[C@@H]1C/C=C\CCC(=O)O[C@H](c2ccccc2)[C@H](C)N(C)C1=O
InChIInChI=1S/C19H25NO3/c1-14-10-6-4-9-13-17(21)23-18(15(2)20(3)19(14)22)16-11-7-5-8-12-16/h4-8,11-12,14-15,18H,9-10,13H2,1-3H3/b6-4-/t14-,15+,18+/m1/s1
InChIKeyPRWDHNKAKZMXNF-DRUPWRBJSA-N
MW315.41 g/mol
LogP3.49
Rot. Bonds1

About (2R,3S,6R,8Z)-3,4,6-trimethyl-2-phenyl-1-oxa-4-azacyclododec-8-ene-5,12-dione

(2R,3S,6R,8Z)-3,4,6-trimethyl-2-phenyl-1-oxa-4-azacyclododec-8-ene-5,12-dione (PubChem CID 140637251) has the molecular formula C19H25NO3 and a molecular weight of 315.41 g/mol. Its IUPAC name is (2R,3S,6R,8Z)-3,4,6-trimethyl-2-phenyl-1-oxa-4-azacyclododec-8-ene-5,12-dione.

Molecular Properties

Compound Name(2R,3S,6R,8Z)-3,4,6-trimethyl-2-phenyl-1-oxa-4-azacyclododec-8-ene-5,12-dione
PubChem CID140637251
Molecular FormulaC19H25NO3
Molecular Weight315.41 g/mol
Exact Mass315.18
IUPAC Name(2R,3S,6R,8Z)-3,4,6-trimethyl-2-phenyl-1-oxa-4-azacyclododec-8-ene-5,12-dione
SMILESC[C@@H]1C/C=C\CCC(=O)O[C@H](c2ccccc2)[C@H](C)N(C)C1=O
InChIInChI=1S/C19H25NO3/c1-14-10-6-4-9-13-17(21)23-18(15(2)20(3)19(14)22)16-11-7-5-8-12-16/h4-8,11-12,14-15,18H,9-10,13H2,1-3H3/b6-4-/t14-,15+,18+/m1/s1
InChIKeyPRWDHNKAKZMXNF-DRUPWRBJSA-N
XLogP3.49
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(2R,3R,6R,8E)-3,4-dimethyl-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]carbamate
CID 86714874
N-[(4-chlorophenyl)methyl]-2-[(2R,3S,6S,8E)-3,4-dimethyl-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]acetamide
CID 70680396
2-[(2R,3S,6S,8Z)-3,4-dimethyl-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-(2-ethoxyethyl)acetamide
CID 140637281
(2R,3R)-3,4-dimethyl-2-phenyl-1,4-oxazepane-5,7-dione
CID 22216391
(2R,6R)-6-methyl-2-phenyl-1-oxa-4-azacyclododec-8-ene-5,12-dione
CID 123607951
(4R,5S)-3,4-dimethyl-5-phenyl-1,3-oxazolidin-2-one
CID 58484806
(2R,6S,8E)-6-[(4-chlorophenyl)methyl]-4-methyl-2-phenyl-1-oxa-4-azacyclododec-8-ene-5,12-dione
CID 71451242
(5R,6S)-4-methyl-5,6-diphenylmorpholin-2-one
CID 54194620
(8R,12S)-8-methyl-12-phenyl-1-azacyclododec-5-ene-2,9,10-trione
CID 123974172
(5S,6R)-5-chloro-6-phenyloxan-2-one
CID 102192941
4-methyl-5-phenyl-3-propyl-1,3-oxazolidin-2-one
CID 19370117
(3R,4S,5S)-1,5-dimethyl-4-phenyl-3-phenylsulfanylpyrrolidin-2-one
CID 11522228

Frequently Asked Questions

What is the IUPAC name of (2R,3S,6R,8Z)-3,4,6-trimethyl-2-phenyl-1-oxa-4-azacyclododec-8-ene-5,12-dione?
The IUPAC name of (2R,3S,6R,8Z)-3,4,6-trimethyl-2-phenyl-1-oxa-4-azacyclododec-8-ene-5,12-dione (CID 140637251) is (2R,3S,6R,8Z)-3,4,6-trimethyl-2-phenyl-1-oxa-4-azacyclododec-8-ene-5,12-dione.
What is the SMILES notation for (2R,3S,6R,8Z)-3,4,6-trimethyl-2-phenyl-1-oxa-4-azacyclododec-8-ene-5,12-dione?
The canonical SMILES for (2R,3S,6R,8Z)-3,4,6-trimethyl-2-phenyl-1-oxa-4-azacyclododec-8-ene-5,12-dione is C[C@@H]1C/C=C\CCC(=O)O[C@H](c2ccccc2)[C@H](C)N(C)C1=O.
What is the InChIKey of (2R,3S,6R,8Z)-3,4,6-trimethyl-2-phenyl-1-oxa-4-azacyclododec-8-ene-5,12-dione?
The InChIKey is PRWDHNKAKZMXNF-DRUPWRBJSA-N. The full InChI is InChI=1S/C19H25NO3/c1-14-10-6-4-9-13-17(21)23-18(15(2)20(3)19(14)22)16-11-7-5-8-12-16/h4-8,11-12,14-15,18H,9-10,13H2,1-3H3/b6-4-/t14-,15+,18+/m1/s1.
What are the key properties of (2R,3S,6R,8Z)-3,4,6-trimethyl-2-phenyl-1-oxa-4-azacyclododec-8-ene-5,12-dione?
(2R,3S,6R,8Z)-3,4,6-trimethyl-2-phenyl-1-oxa-4-azacyclododec-8-ene-5,12-dione has a molecular weight of 315.41 g/mol, XLogP of 3.49, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,6R,8Z)-3,4,6-trimethyl-2-phenyl-1-oxa-4-azacyclododec-8-ene-5,12-dione is sourced from PubChem (CID 140637251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).