ethyl (Z)-3-[(1S,5R,8S,9R,11R,12R)-1,5,9-trimethyl-10,13,14,15-tetraoxatetracyclo[9.3.1.04,12.08,12]pentadecan-9-yl]prop-2-enoate

C19H28O6 — CID 73357319

IUPACethyl (Z)-3-[(1S,5R,8S,9R,11R,12R)-1,5,9-trimethyl-10,13,14,15-tetraoxatetracyclo[9.3.1.04,12.08,12]pentadecan-9-yl]prop-2-enoate
SMILESCCOC(=O)/C=C\[C@@]1(C)O[C@@H]2O[C@]3(C)CCC4[C@H](C)CC[C@@H]1[C@]42OO3
InChIInChI=1S/C19H28O6/c1-5-21-15(20)9-10-17(3)14-7-6-12(2)13-8-11-18(4)23-16(22-17)19(13,14)25-24-18/h9-10,12-14,16H,5-8,11H2,1-4H3/b10-9-/t12-,13?,14+,16-,17-,18+,19-/m1/s1
InChIKeyRQGMVCMEWCAMJB-MTOYCTGPSA-N
MW352.43 g/mol
LogP3.11
Rot. Bonds3

About ethyl (Z)-3-[(1S,5R,8S,9R,11R,12R)-1,5,9-trimethyl-10,13,14,15-tetraoxatetracyclo[9.3.1.04,12.08,12]pentadecan-9-yl]prop-2-enoate

ethyl (Z)-3-[(1S,5R,8S,9R,11R,12R)-1,5,9-trimethyl-10,13,14,15-tetraoxatetracyclo[9.3.1.04,12.08,12]pentadecan-9-yl]prop-2-enoate (PubChem CID 73357319) has the molecular formula C19H28O6 and a molecular weight of 352.43 g/mol. Its IUPAC name is ethyl (Z)-3-[(1S,5R,8S,9R,11R,12R)-1,5,9-trimethyl-10,13,14,15-tetraoxatetracyclo[9.3.1.04,12.08,12]pentadecan-9-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-[(1S,5R,8S,9R,11R,12R)-1,5,9-trimethyl-10,13,14,15-tetraoxatetracyclo[9.3.1.04,12.08,12]pentadecan-9-yl]prop-2-enoate
PubChem CID73357319
Molecular FormulaC19H28O6
Molecular Weight352.43 g/mol
Exact Mass352.19
IUPAC Nameethyl (Z)-3-[(1S,5R,8S,9R,11R,12R)-1,5,9-trimethyl-10,13,14,15-tetraoxatetracyclo[9.3.1.04,12.08,12]pentadecan-9-yl]prop-2-enoate
SMILESCCOC(=O)/C=C\[C@@]1(C)O[C@@H]2O[C@]3(C)CCC4[C@H](C)CC[C@@H]1[C@]42OO3
InChIInChI=1S/C19H28O6/c1-5-21-15(20)9-10-17(3)14-7-6-12(2)13-8-11-18(4)23-16(22-17)19(13,14)25-24-18/h9-10,12-14,16H,5-8,11H2,1-4H3/b10-9-/t12-,13?,14+,16-,17-,18+,19-/m1/s1
InChIKeyRQGMVCMEWCAMJB-MTOYCTGPSA-N
XLogP3.11
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 53.11
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 ethyl (Z)-3-[(1S,5R,8S,9R,11R,12R)-1,5,9-trimethyl-10,13,14,15-tetraoxatetracyclo[9.3.1.04,12.08,12]pentadecan-9-yl]prop-2-enoate with MolForge

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Related Compounds

(1S,4S,5R,8S,9S,12S,13R)-9-hydroxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
CID 44585451
(1R,4S,5R,8S,9R,10S,13R)-1,5,9-trimethyl-10-[[(1R,4S,5R,9S,11R,12R)-1,5,9-trimethyl-10,13,14,15-tetraoxatetracyclo[9.3.1.04,12.08,12]pentadecan-9-yl]methoxy]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 10370323
[(1S,5R,8S,9S,11R,12R)-1,5,9-trimethyl-10,13,14,15-tetraoxatetracyclo[9.3.1.04,12.08,12]pentadecan-9-yl]methyl benzenesulfonate
CID 73348184
ethyl 2-[[(5R,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]acetate
CID 140718365
[(1S,4S,5R,8S,11R,12R)-1,5,9-trimethyl-10,13,14,15-tetraoxatetracyclo[9.3.1.04,12.08,12]pentadecan-9-yl]methyl (2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate
CID 134154250
3-[(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]-2-[[(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]methyl]propanoic acid
CID 90667937
O-[[(1R,4S,5R,9S,11R,12R)-1,5,9-trimethyl-10,13,14,15-tetraoxatetracyclo[9.3.1.04,12.08,12]pentadecan-9-yl]methyl] N-phenylcarbamothioate
CID 10409843
[(1R,4S,5R,8S,9S,11R,12R)-1,5,9-trimethyl-10,13,14,15-tetraoxatetracyclo[9.3.1.04,12.08,12]pentadecan-9-yl]methyl 2-[bis(2-chloroethyl)amino]benzoate
CID 171356227
(1S,4S,5R,8R,9R,10R,12R,13R)-9-fluoro-10-methoxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 44576372
(1R,4S,5R,8S,9S,12R,13R)-1,5,9-trimethyl-10-(2,2,2-trifluoroethoxy)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-9-ol
CID 118718540
(1R,4R,5R,8S,9R,10S,12S,13R)-10-ethoxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 163004724
bis[(1R,4S,5R,8R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] butanedioate
CID 125113535

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-[(1S,5R,8S,9R,11R,12R)-1,5,9-trimethyl-10,13,14,15-tetraoxatetracyclo[9.3.1.04,12.08,12]pentadecan-9-yl]prop-2-enoate?
The IUPAC name of ethyl (Z)-3-[(1S,5R,8S,9R,11R,12R)-1,5,9-trimethyl-10,13,14,15-tetraoxatetracyclo[9.3.1.04,12.08,12]pentadecan-9-yl]prop-2-enoate (CID 73357319) is ethyl (Z)-3-[(1S,5R,8S,9R,11R,12R)-1,5,9-trimethyl-10,13,14,15-tetraoxatetracyclo[9.3.1.04,12.08,12]pentadecan-9-yl]prop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-[(1S,5R,8S,9R,11R,12R)-1,5,9-trimethyl-10,13,14,15-tetraoxatetracyclo[9.3.1.04,12.08,12]pentadecan-9-yl]prop-2-enoate?
The canonical SMILES for ethyl (Z)-3-[(1S,5R,8S,9R,11R,12R)-1,5,9-trimethyl-10,13,14,15-tetraoxatetracyclo[9.3.1.04,12.08,12]pentadecan-9-yl]prop-2-enoate is CCOC(=O)/C=C\[C@@]1(C)O[C@@H]2O[C@]3(C)CCC4[C@H](C)CC[C@@H]1[C@]42OO3.
What is the InChIKey of ethyl (Z)-3-[(1S,5R,8S,9R,11R,12R)-1,5,9-trimethyl-10,13,14,15-tetraoxatetracyclo[9.3.1.04,12.08,12]pentadecan-9-yl]prop-2-enoate?
The InChIKey is RQGMVCMEWCAMJB-MTOYCTGPSA-N. The full InChI is InChI=1S/C19H28O6/c1-5-21-15(20)9-10-17(3)14-7-6-12(2)13-8-11-18(4)23-16(22-17)19(13,14)25-24-18/h9-10,12-14,16H,5-8,11H2,1-4H3/b10-9-/t12-,13?,14+,16-,17-,18+,19-/m1/s1.
What are the key properties of ethyl (Z)-3-[(1S,5R,8S,9R,11R,12R)-1,5,9-trimethyl-10,13,14,15-tetraoxatetracyclo[9.3.1.04,12.08,12]pentadecan-9-yl]prop-2-enoate?
ethyl (Z)-3-[(1S,5R,8S,9R,11R,12R)-1,5,9-trimethyl-10,13,14,15-tetraoxatetracyclo[9.3.1.04,12.08,12]pentadecan-9-yl]prop-2-enoate has a molecular weight of 352.43 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-[(1S,5R,8S,9R,11R,12R)-1,5,9-trimethyl-10,13,14,15-tetraoxatetracyclo[9.3.1.04,12.08,12]pentadecan-9-yl]prop-2-enoate is sourced from PubChem (CID 73357319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).