(E)-1-pyrrolidin-1-yl-3-[4-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]phenyl]prop-2-en-1-one

C28H37NO6 — CID 118654532

IUPAC(E)-1-pyrrolidin-1-yl-3-[4-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]phenyl]prop-2-en-1-one
SMILESC[C@H]1[C@@H](Oc2ccc(/C=C/C(=O)N3CCCC3)cc2)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIInChI=1S/C28H37NO6/c1-18-6-12-23-19(2)25(32-26-28(23)22(18)14-15-27(3,33-26)34-35-28)31-21-10-7-20(8-11-21)9-13-24(30)29-16-4-5-17-29/h7-11,13,18-19,22-23,25-26H,4-6,12,14-17H2,1-3H3/b13-9+/t18-,19-,22+,23+,25+,26-,27+,28-/m1/s1
InChIKeyREGCXXGVCHWEHK-QUFRTKCDSA-N
MW483.61 g/mol
LogP4.91
Rot. Bonds4

About (E)-1-pyrrolidin-1-yl-3-[4-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]phenyl]prop-2-en-1-one

(E)-1-pyrrolidin-1-yl-3-[4-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]phenyl]prop-2-en-1-one (PubChem CID 118654532) has the molecular formula C28H37NO6 and a molecular weight of 483.61 g/mol. Its IUPAC name is (E)-1-pyrrolidin-1-yl-3-[4-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-pyrrolidin-1-yl-3-[4-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]phenyl]prop-2-en-1-one
PubChem CID118654532
Molecular FormulaC28H37NO6
Molecular Weight483.61 g/mol
Exact Mass483.26
IUPAC Name(E)-1-pyrrolidin-1-yl-3-[4-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]phenyl]prop-2-en-1-one
SMILESC[C@H]1[C@@H](Oc2ccc(/C=C/C(=O)N3CCCC3)cc2)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIInChI=1S/C28H37NO6/c1-18-6-12-23-19(2)25(32-26-28(23)22(18)14-15-27(3,33-26)34-35-28)31-21-10-7-20(8-11-21)9-13-24(30)29-16-4-5-17-29/h7-11,13,18-19,22-23,25-26H,4-6,12,14-17H2,1-3H3/b13-9+/t18-,19-,22+,23+,25+,26-,27+,28-/m1/s1
InChIKeyREGCXXGVCHWEHK-QUFRTKCDSA-N
XLogP4.91
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.61
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze (E)-1-pyrrolidin-1-yl-3-[4-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]phenyl]prop-2-en-1-one with MolForge

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Related Compounds

(E)-3-[4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]phenyl]prop-2-enoic acid
CID 11743417
1-[4-[[(1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]phenyl]ethanone
CID 118067868
(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-10-phenoxy-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 15427692
4-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]benzenethiol
CID 44559194
(1R,5R,8S,9R,10S,12R,13R)-10-(4-fluorophenoxy)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 10809658
2-[4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]phenoxy]acetic acid
CID 11281940
(5R,9R,12R,13R)-10-(4-tert-butylphenoxy)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 140718359
2-[2,6-difluoro-4-[[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]phenyl]acetic acid
CID 176696890
1-morpholin-4-yl-2-[4-[[(1S,3R,5S,6R,10R,12R)-1,6,10-trimethyl-2,4,13,14-tetraoxatetracyclo[9.3.1.03,12.07,12]pentadecan-5-yl]oxy]phenyl]ethanone
CID 72944912
N-[3-[methyl-[3-[[4-[[(1R,5R,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]benzoyl]amino]propyl]amino]propyl]-4-[[(1R,5R,9R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]benzamide
CID 158427739
1-(3,5-dimethylphenyl)-3-[(E)-[4-[[(4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]phenyl]methylideneamino]thiourea
CID 71591181
bis[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] carbonate
CID 24850614

Frequently Asked Questions

What is the IUPAC name of (E)-1-pyrrolidin-1-yl-3-[4-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-pyrrolidin-1-yl-3-[4-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]phenyl]prop-2-en-1-one (CID 118654532) is (E)-1-pyrrolidin-1-yl-3-[4-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-pyrrolidin-1-yl-3-[4-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-pyrrolidin-1-yl-3-[4-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]phenyl]prop-2-en-1-one is C[C@H]1[C@@H](Oc2ccc(/C=C/C(=O)N3CCCC3)cc2)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3.
What is the InChIKey of (E)-1-pyrrolidin-1-yl-3-[4-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]phenyl]prop-2-en-1-one?
The InChIKey is REGCXXGVCHWEHK-QUFRTKCDSA-N. The full InChI is InChI=1S/C28H37NO6/c1-18-6-12-23-19(2)25(32-26-28(23)22(18)14-15-27(3,33-26)34-35-28)31-21-10-7-20(8-11-21)9-13-24(30)29-16-4-5-17-29/h7-11,13,18-19,22-23,25-26H,4-6,12,14-17H2,1-3H3/b13-9+/t18-,19-,22+,23+,25+,26-,27+,28-/m1/s1.
What are the key properties of (E)-1-pyrrolidin-1-yl-3-[4-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]phenyl]prop-2-en-1-one?
(E)-1-pyrrolidin-1-yl-3-[4-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]phenyl]prop-2-en-1-one has a molecular weight of 483.61 g/mol, XLogP of 4.91, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-pyrrolidin-1-yl-3-[4-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]phenyl]prop-2-en-1-one is sourced from PubChem (CID 118654532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).