methyl (E)-3-[4-[2-adamantylidene(methoxy)methyl]-3-chloro-2-[[4-[(2S,3S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]methoxy]phenyl]prop-2-enoate

C43H49ClO14 — CID 130296675

IUPACmethyl (E)-3-[4-[2-adamantylidene(methoxy)methyl]-3-chloro-2-[[4-[(2S,3S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]methoxy]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(C(OC)=C2C3CC4CC(C3)CC2C4)c(Cl)c1OCc1ccc(O[C@@H]2OC(COC(C)=O)[C@H](OC(C)=O)C(OC(C)=O)[C@@H]2OC(C)=O)cc1
InChIInChI=1S/C43H49ClO14/c1-22(45)52-21-34-40(54-23(2)46)41(55-24(3)47)42(56-25(4)48)43(58-34)57-32-11-7-26(8-12-32)20-53-38-29(10-14-35(49)50-5)9-13-33(37(38)44)39(51-6)36-30-16-27-15-28(18-30)19-31(36)17-27/h7-14,27-28,30-31,34,40-43H,15-21H2,1-6H3/b14-10+,39-36-/t27?,28?,30?,31?,34?,40-,41?,42-,43+/m0/s1
InChIKeyMZCOJOPPXBEOKK-OMKUCCJESA-N
MW825.30 g/mol
LogP6.38
Rot. Bonds14

About methyl (E)-3-[4-[2-adamantylidene(methoxy)methyl]-3-chloro-2-[[4-[(2S,3S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]methoxy]phenyl]prop-2-enoate

methyl (E)-3-[4-[2-adamantylidene(methoxy)methyl]-3-chloro-2-[[4-[(2S,3S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]methoxy]phenyl]prop-2-enoate (PubChem CID 130296675) has the molecular formula C43H49ClO14 and a molecular weight of 825.30 g/mol. Its IUPAC name is methyl (E)-3-[4-[2-adamantylidene(methoxy)methyl]-3-chloro-2-[[4-[(2S,3S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]methoxy]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[4-[2-adamantylidene(methoxy)methyl]-3-chloro-2-[[4-[(2S,3S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]methoxy]phenyl]prop-2-enoate
PubChem CID130296675
Molecular FormulaC43H49ClO14
Molecular Weight825.30 g/mol
Exact Mass824.28
IUPAC Namemethyl (E)-3-[4-[2-adamantylidene(methoxy)methyl]-3-chloro-2-[[4-[(2S,3S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]methoxy]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(C(OC)=C2C3CC4CC(C3)CC2C4)c(Cl)c1OCc1ccc(O[C@@H]2OC(COC(C)=O)[C@H](OC(C)=O)C(OC(C)=O)[C@@H]2OC(C)=O)cc1
InChIInChI=1S/C43H49ClO14/c1-22(45)52-21-34-40(54-23(2)46)41(55-24(3)47)42(56-25(4)48)43(58-34)57-32-11-7-26(8-12-32)20-53-38-29(10-14-35(49)50-5)9-13-33(37(38)44)39(51-6)36-30-16-27-15-28(18-30)19-31(36)17-27/h7-14,27-28,30-31,34,40-43H,15-21H2,1-6H3/b14-10+,39-36-/t27?,28?,30?,31?,34?,40-,41?,42-,43+/m0/s1
InChIKeyMZCOJOPPXBEOKK-OMKUCCJESA-N
XLogP6.38
TPSA168.42 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500825.30
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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-[4-[2-adamantylidene(methoxy)methyl]-3-chloro-2-[[4-[(2S,3S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]methoxy]phenyl]prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[4-[2-adamantylidene(methoxy)methyl]-3-chloro-2-[[4-[(2S,3S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]methoxy]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[4-[2-adamantylidene(methoxy)methyl]-3-chloro-2-[[4-[(2S,3S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]methoxy]phenyl]prop-2-enoate (CID 130296675) is methyl (E)-3-[4-[2-adamantylidene(methoxy)methyl]-3-chloro-2-[[4-[(2S,3S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]methoxy]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[4-[2-adamantylidene(methoxy)methyl]-3-chloro-2-[[4-[(2S,3S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]methoxy]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[4-[2-adamantylidene(methoxy)methyl]-3-chloro-2-[[4-[(2S,3S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]methoxy]phenyl]prop-2-enoate is COC(=O)/C=C/c1ccc(C(OC)=C2C3CC4CC(C3)CC2C4)c(Cl)c1OCc1ccc(O[C@@H]2OC(COC(C)=O)[C@H](OC(C)=O)C(OC(C)=O)[C@@H]2OC(C)=O)cc1.
What is the InChIKey of methyl (E)-3-[4-[2-adamantylidene(methoxy)methyl]-3-chloro-2-[[4-[(2S,3S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]methoxy]phenyl]prop-2-enoate?
The InChIKey is MZCOJOPPXBEOKK-OMKUCCJESA-N. The full InChI is InChI=1S/C43H49ClO14/c1-22(45)52-21-34-40(54-23(2)46)41(55-24(3)47)42(56-25(4)48)43(58-34)57-32-11-7-26(8-12-32)20-53-38-29(10-14-35(49)50-5)9-13-33(37(38)44)39(51-6)36-30-16-27-15-28(18-30)19-31(36)17-27/h7-14,27-28,30-31,34,40-43H,15-21H2,1-6H3/b14-10+,39-36-/t27?,28?,30?,31?,34?,40-,41?,42-,43+/m0/s1.
What are the key properties of methyl (E)-3-[4-[2-adamantylidene(methoxy)methyl]-3-chloro-2-[[4-[(2S,3S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]methoxy]phenyl]prop-2-enoate?
methyl (E)-3-[4-[2-adamantylidene(methoxy)methyl]-3-chloro-2-[[4-[(2S,3S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]methoxy]phenyl]prop-2-enoate has a molecular weight of 825.30 g/mol, XLogP of 6.38, 14 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[4-[2-adamantylidene(methoxy)methyl]-3-chloro-2-[[4-[(2S,3S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]methoxy]phenyl]prop-2-enoate is sourced from PubChem (CID 130296675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).