[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl (2E)-2-[(2,5-dimethoxyphenyl)methylidene]butanoate

C28H34O7 — CID 155515655

IUPAC[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl (2E)-2-[(2,5-dimethoxyphenyl)methylidene]butanoate
SMILESC=C1C(=O)O[C@H]2[C@H]1CC/C(COC(=O)/C(=C/c1cc(OC)ccc1OC)CC)=C\CC[C@@]1(C)O[C@@H]21
InChIInChI=1S/C28H34O7/c1-6-19(14-20-15-21(31-4)10-12-23(20)32-5)27(30)33-16-18-8-7-13-28(3)25(35-28)24-22(11-9-18)17(2)26(29)34-24/h8,10,12,14-15,22,24-25H,2,6-7,9,11,13,16H2,1,3-5H3/b18-8+,19-14+/t22-,24-,25-,28+/m0/s1
InChIKeyQJVMQWOIDUFOOW-FAQYBXBNSA-N
MW482.57 g/mol
LogP4.80
Rot. Bonds7

About [(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl (2E)-2-[(2,5-dimethoxyphenyl)methylidene]butanoate

[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl (2E)-2-[(2,5-dimethoxyphenyl)methylidene]butanoate (PubChem CID 155515655) has the molecular formula C28H34O7 and a molecular weight of 482.57 g/mol. Its IUPAC name is [(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl (2E)-2-[(2,5-dimethoxyphenyl)methylidene]butanoate.

Molecular Properties

Compound Name[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl (2E)-2-[(2,5-dimethoxyphenyl)methylidene]butanoate
PubChem CID155515655
Molecular FormulaC28H34O7
Molecular Weight482.57 g/mol
Exact Mass482.23
IUPAC Name[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl (2E)-2-[(2,5-dimethoxyphenyl)methylidene]butanoate
SMILESC=C1C(=O)O[C@H]2[C@H]1CC/C(COC(=O)/C(=C/c1cc(OC)ccc1OC)CC)=C\CC[C@@]1(C)O[C@@H]21
InChIInChI=1S/C28H34O7/c1-6-19(14-20-15-21(31-4)10-12-23(20)32-5)27(30)33-16-18-8-7-13-28(3)25(35-28)24-22(11-9-18)17(2)26(29)34-24/h8,10,12,14-15,22,24-25H,2,6-7,9,11,13,16H2,1,3-5H3/b18-8+,19-14+/t22-,24-,25-,28+/m0/s1
InChIKeyQJVMQWOIDUFOOW-FAQYBXBNSA-N
XLogP4.80
TPSA83.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.57
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl (2E)-2-[(2,5-dimethoxyphenyl)methylidene]butanoate with MolForge

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Related Compounds

[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 3-(2,6-dimethoxyphenyl)propanoate
CID 155567271
[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl N-[8-[[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methoxycarbonylamino]octyl]carbamate
CID 121390743
[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl N-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamate
CID 155813269
[(1S,2S,4R,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 4-cyanobenzoate
CID 123837632
4-[carboxy-[[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl]amino]butyl-[[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl]carbamic acid
CID 135305865
[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 5-chloro-1H-indole-2-carboxylate
CID 155810362
[(1S,2S,4R,7E,11S,12R)-12-[(dimethylamino)methyl]-4-methyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl [(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl carbonate
CID 155814964
(1S,2R,4R,7E,11S)-4-methyl-12-methylidene-8-[[4-(trifluoromethyl)phenyl]methoxymethyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
CID 86567376
[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 4-[2-[2-[2-(3-carbamoyl-2-hydroxy-4-methoxyanilino)-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutanoate
CID 155810161
[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl (E)-4-[[4-[(3,5-dioxo-2-phenyl-1,2,4-thiadiazolidin-4-yl)methyl]phenyl]methylamino]-4-oxobut-2-enoate
CID 155814255
(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-8-[5-[[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methylideneamino]pentyliminomethyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
CID 121390734
(1S,2R,4R,11S)-8-(methoxymethyl)-4-methyl-12-methylidene-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-9,13-dione
CID 169192261

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl (2E)-2-[(2,5-dimethoxyphenyl)methylidene]butanoate?
The IUPAC name of [(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl (2E)-2-[(2,5-dimethoxyphenyl)methylidene]butanoate (CID 155515655) is [(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl (2E)-2-[(2,5-dimethoxyphenyl)methylidene]butanoate.
What is the SMILES notation for [(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl (2E)-2-[(2,5-dimethoxyphenyl)methylidene]butanoate?
The canonical SMILES for [(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl (2E)-2-[(2,5-dimethoxyphenyl)methylidene]butanoate is C=C1C(=O)O[C@H]2[C@H]1CC/C(COC(=O)/C(=C/c1cc(OC)ccc1OC)CC)=C\CC[C@@]1(C)O[C@@H]21.
What is the InChIKey of [(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl (2E)-2-[(2,5-dimethoxyphenyl)methylidene]butanoate?
The InChIKey is QJVMQWOIDUFOOW-FAQYBXBNSA-N. The full InChI is InChI=1S/C28H34O7/c1-6-19(14-20-15-21(31-4)10-12-23(20)32-5)27(30)33-16-18-8-7-13-28(3)25(35-28)24-22(11-9-18)17(2)26(29)34-24/h8,10,12,14-15,22,24-25H,2,6-7,9,11,13,16H2,1,3-5H3/b18-8+,19-14+/t22-,24-,25-,28+/m0/s1.
What are the key properties of [(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl (2E)-2-[(2,5-dimethoxyphenyl)methylidene]butanoate?
[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl (2E)-2-[(2,5-dimethoxyphenyl)methylidene]butanoate has a molecular weight of 482.57 g/mol, XLogP of 4.80, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl (2E)-2-[(2,5-dimethoxyphenyl)methylidene]butanoate is sourced from PubChem (CID 155515655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).