methyl (E)-3-[2-[[4-[(2S,4R,5R,6S)-4-acetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxyphenyl]methoxy]-3-chloro-4-[(E)-methoxy(2-tetracyclo[5.2.1.03,8.05,8]decanylidene)methyl]phenyl]prop-2-enoate

C40H45ClO10 — CID 153366584

IUPACmethyl (E)-3-[2-[[4-[(2S,4R,5R,6S)-4-acetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxyphenyl]methoxy]-3-chloro-4-[(E)-methoxy(2-tetracyclo[5.2.1.03,8.05,8]decanylidene)methyl]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(/C(OC)=C2/C3CC4CC5CC2C45C3)c(Cl)c1OCc1ccc(O[C@H]2C[C@@H](OC(C)=O)[C@@H](C)[C@@H](COC(C)=O)O2)cc1
InChIInChI=1S/C40H45ClO10/c1-21-32(49-23(3)43)17-35(51-33(21)20-47-22(2)42)50-29-10-6-24(7-11-29)19-48-38-25(9-13-34(44)45-4)8-12-30(37(38)41)39(46-5)36-26-14-27-15-28-16-31(36)40(27,28)18-26/h6-13,21,26-28,31-33,35H,14-20H2,1-5H3/b13-9+,39-36+/t21-,26?,27?,28?,31?,32-,33-,35-,40?/m1/s1
InChIKeyUBJRTSVWTIVZIC-YSUDWHRZSA-N
MW721.24 g/mol
LogP7.15
Rot. Bonds12

About methyl (E)-3-[2-[[4-[(2S,4R,5R,6S)-4-acetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxyphenyl]methoxy]-3-chloro-4-[(E)-methoxy(2-tetracyclo[5.2.1.03,8.05,8]decanylidene)methyl]phenyl]prop-2-enoate

methyl (E)-3-[2-[[4-[(2S,4R,5R,6S)-4-acetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxyphenyl]methoxy]-3-chloro-4-[(E)-methoxy(2-tetracyclo[5.2.1.03,8.05,8]decanylidene)methyl]phenyl]prop-2-enoate (PubChem CID 153366584) has the molecular formula C40H45ClO10 and a molecular weight of 721.24 g/mol. Its IUPAC name is methyl (E)-3-[2-[[4-[(2S,4R,5R,6S)-4-acetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxyphenyl]methoxy]-3-chloro-4-[(E)-methoxy(2-tetracyclo[5.2.1.03,8.05,8]decanylidene)methyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[2-[[4-[(2S,4R,5R,6S)-4-acetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxyphenyl]methoxy]-3-chloro-4-[(E)-methoxy(2-tetracyclo[5.2.1.03,8.05,8]decanylidene)methyl]phenyl]prop-2-enoate
PubChem CID153366584
Molecular FormulaC40H45ClO10
Molecular Weight721.24 g/mol
Exact Mass720.27
IUPAC Namemethyl (E)-3-[2-[[4-[(2S,4R,5R,6S)-4-acetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxyphenyl]methoxy]-3-chloro-4-[(E)-methoxy(2-tetracyclo[5.2.1.03,8.05,8]decanylidene)methyl]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(/C(OC)=C2/C3CC4CC5CC2C45C3)c(Cl)c1OCc1ccc(O[C@H]2C[C@@H](OC(C)=O)[C@@H](C)[C@@H](COC(C)=O)O2)cc1
InChIInChI=1S/C40H45ClO10/c1-21-32(49-23(3)43)17-35(51-33(21)20-47-22(2)42)50-29-10-6-24(7-11-29)19-48-38-25(9-13-34(44)45-4)8-12-30(37(38)41)39(46-5)36-26-14-27-15-28-16-31(36)40(27,28)18-26/h6-13,21,26-28,31-33,35H,14-20H2,1-5H3/b13-9+,39-36+/t21-,26?,27?,28?,31?,32-,33-,35-,40?/m1/s1
InChIKeyUBJRTSVWTIVZIC-YSUDWHRZSA-N
XLogP7.15
TPSA115.82 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.24
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (E)-3-[2-[[4-[(2S,4R,5R,6S)-4-acetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxyphenyl]methoxy]-3-chloro-4-[(E)-methoxy(2-tetracyclo[5.2.1.03,8.05,8]decanylidene)methyl]phenyl]prop-2-enoate with MolForge

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Related Compounds

(E)-3-[3-chloro-4-[methoxy-(6-oxo-2-adamantylidene)methyl]-2-[[4-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]phenyl]prop-2-enoic acid
CID 177323880
(3S,6S)-6-[4-[[3-[2-adamantylidene(methoxy)methyl]-6-[(E)-2-carboxyethenyl]-2-chlorophenoxy]methyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 176977167
(4,6-diacetyloxy-3-methyloxan-2-yl)methyl acetate
CID 58326005
methyl (E)-3-[2-[[4-[(5-amino-5-oxopentanoyl)amino]phenyl]methoxy]-3-chloro-4-(3-methoxyspiro[dioxetane-4,2'-tetracyclo[5.2.1.03,8.05,8]decane]-3-yl)phenyl]prop-2-enoate
CID 142478896
methyl (E)-3-[3-chloro-2-[[4-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxyphenyl]methoxy]-4-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenyl]prop-2-enoate
CID 162454386
[6-acetyloxy-3-methyl-2-(phenylmethoxymethyl)oxan-4-yl] acetate
CID 58326011
methyl 4-[4-[[(2R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]phenoxy]thieno[2,3-c]pyridine-2-carboxylate
CID 91040431
[(2R,3S,4R,6R)-3,4-diacetyloxy-6-[(3,4-dimethoxyphenyl)methoxy]oxan-2-yl]methyl acetate
CID 10939099
(E)-4-[3-chloro-4-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-2-[[4-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]phenyl]-1-hydroxybut-3-en-2-one
CID 153433278
methyl 7-[(2S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4-formyl-1-benzothiophene-2-carboxylate
CID 174245694
6-[4-[(E)-2-[4-[2-adamantylidene(methoxy)methyl]-3-chloro-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]ethenyl]pyridin-1-ium-1-yl]hexanoic acid
CID 153366656
[(2R,3R,4R,6S)-3,4-diacetyloxy-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-2-yl]methyl acetate
CID 167510866

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[2-[[4-[(2S,4R,5R,6S)-4-acetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxyphenyl]methoxy]-3-chloro-4-[(E)-methoxy(2-tetracyclo[5.2.1.03,8.05,8]decanylidene)methyl]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[2-[[4-[(2S,4R,5R,6S)-4-acetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxyphenyl]methoxy]-3-chloro-4-[(E)-methoxy(2-tetracyclo[5.2.1.03,8.05,8]decanylidene)methyl]phenyl]prop-2-enoate (CID 153366584) is methyl (E)-3-[2-[[4-[(2S,4R,5R,6S)-4-acetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxyphenyl]methoxy]-3-chloro-4-[(E)-methoxy(2-tetracyclo[5.2.1.03,8.05,8]decanylidene)methyl]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[2-[[4-[(2S,4R,5R,6S)-4-acetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxyphenyl]methoxy]-3-chloro-4-[(E)-methoxy(2-tetracyclo[5.2.1.03,8.05,8]decanylidene)methyl]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[2-[[4-[(2S,4R,5R,6S)-4-acetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxyphenyl]methoxy]-3-chloro-4-[(E)-methoxy(2-tetracyclo[5.2.1.03,8.05,8]decanylidene)methyl]phenyl]prop-2-enoate is COC(=O)/C=C/c1ccc(/C(OC)=C2/C3CC4CC5CC2C45C3)c(Cl)c1OCc1ccc(O[C@H]2C[C@@H](OC(C)=O)[C@@H](C)[C@@H](COC(C)=O)O2)cc1.
What is the InChIKey of methyl (E)-3-[2-[[4-[(2S,4R,5R,6S)-4-acetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxyphenyl]methoxy]-3-chloro-4-[(E)-methoxy(2-tetracyclo[5.2.1.03,8.05,8]decanylidene)methyl]phenyl]prop-2-enoate?
The InChIKey is UBJRTSVWTIVZIC-YSUDWHRZSA-N. The full InChI is InChI=1S/C40H45ClO10/c1-21-32(49-23(3)43)17-35(51-33(21)20-47-22(2)42)50-29-10-6-24(7-11-29)19-48-38-25(9-13-34(44)45-4)8-12-30(37(38)41)39(46-5)36-26-14-27-15-28-16-31(36)40(27,28)18-26/h6-13,21,26-28,31-33,35H,14-20H2,1-5H3/b13-9+,39-36+/t21-,26?,27?,28?,31?,32-,33-,35-,40?/m1/s1.
What are the key properties of methyl (E)-3-[2-[[4-[(2S,4R,5R,6S)-4-acetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxyphenyl]methoxy]-3-chloro-4-[(E)-methoxy(2-tetracyclo[5.2.1.03,8.05,8]decanylidene)methyl]phenyl]prop-2-enoate?
methyl (E)-3-[2-[[4-[(2S,4R,5R,6S)-4-acetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxyphenyl]methoxy]-3-chloro-4-[(E)-methoxy(2-tetracyclo[5.2.1.03,8.05,8]decanylidene)methyl]phenyl]prop-2-enoate has a molecular weight of 721.24 g/mol, XLogP of 7.15, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[2-[[4-[(2S,4R,5R,6S)-4-acetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxyphenyl]methoxy]-3-chloro-4-[(E)-methoxy(2-tetracyclo[5.2.1.03,8.05,8]decanylidene)methyl]phenyl]prop-2-enoate is sourced from PubChem (CID 153366584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).