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

C35H41ClO10 — CID 130296713

IUPACmethyl (E)-3-[4-[2-adamantylidene(methoxy)methyl]-3-chloro-2-[[4-[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)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(CO)[C@H](O)C(O)[C@@H]2O)cc1
InChIInChI=1S/C35H41ClO10/c1-42-27(38)10-6-21-5-9-25(34(43-2)28-22-12-19-11-20(14-22)15-23(28)13-19)29(36)33(21)44-17-18-3-7-24(8-4-18)45-35-32(41)31(40)30(39)26(16-37)46-35/h3-10,19-20,22-23,26,30-32,35,37,39-41H,11-17H2,1-2H3/b10-6+,34-28-/t19?,20?,22?,23?,26?,30-,31?,32-,35+/m0/s1
InChIKeyYIXABCPPOZLDTP-MYEHVQGPSA-N
MW657.16 g/mol
LogP4.10
Rot. Bonds10

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

methyl (E)-3-[4-[2-adamantylidene(methoxy)methyl]-3-chloro-2-[[4-[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]phenyl]prop-2-enoate (PubChem CID 130296713) has the molecular formula C35H41ClO10 and a molecular weight of 657.16 g/mol. Its IUPAC name is methyl (E)-3-[4-[2-adamantylidene(methoxy)methyl]-3-chloro-2-[[4-[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)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,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]phenyl]prop-2-enoate
PubChem CID130296713
Molecular FormulaC35H41ClO10
Molecular Weight657.16 g/mol
Exact Mass656.24
IUPAC Namemethyl (E)-3-[4-[2-adamantylidene(methoxy)methyl]-3-chloro-2-[[4-[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)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(CO)[C@H](O)C(O)[C@@H]2O)cc1
InChIInChI=1S/C35H41ClO10/c1-42-27(38)10-6-21-5-9-25(34(43-2)28-22-12-19-11-20(14-22)15-23(28)13-19)29(36)33(21)44-17-18-3-7-24(8-4-18)45-35-32(41)31(40)30(39)26(16-37)46-35/h3-10,19-20,22-23,26,30-32,35,37,39-41H,11-17H2,1-2H3/b10-6+,34-28-/t19?,20?,22?,23?,26?,30-,31?,32-,35+/m0/s1
InChIKeyYIXABCPPOZLDTP-MYEHVQGPSA-N
XLogP4.10
TPSA144.14 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500657.16
LogP ≤ 54.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'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,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)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,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)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,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]phenyl]prop-2-enoate (CID 130296713) is methyl (E)-3-[4-[2-adamantylidene(methoxy)methyl]-3-chloro-2-[[4-[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)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,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)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,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)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(CO)[C@H](O)C(O)[C@@H]2O)cc1.
What is the InChIKey of methyl (E)-3-[4-[2-adamantylidene(methoxy)methyl]-3-chloro-2-[[4-[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]phenyl]prop-2-enoate?
The InChIKey is YIXABCPPOZLDTP-MYEHVQGPSA-N. The full InChI is InChI=1S/C35H41ClO10/c1-42-27(38)10-6-21-5-9-25(34(43-2)28-22-12-19-11-20(14-22)15-23(28)13-19)29(36)33(21)44-17-18-3-7-24(8-4-18)45-35-32(41)31(40)30(39)26(16-37)46-35/h3-10,19-20,22-23,26,30-32,35,37,39-41H,11-17H2,1-2H3/b10-6+,34-28-/t19?,20?,22?,23?,26?,30-,31?,32-,35+/m0/s1.
What are the key properties of methyl (E)-3-[4-[2-adamantylidene(methoxy)methyl]-3-chloro-2-[[4-[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]phenyl]prop-2-enoate?
methyl (E)-3-[4-[2-adamantylidene(methoxy)methyl]-3-chloro-2-[[4-[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]phenyl]prop-2-enoate has a molecular weight of 657.16 g/mol, XLogP of 4.10, 10 rotatable bonds, 4 hydrogen bond donors, and 10 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,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]phenyl]prop-2-enoate is sourced from PubChem (CID 130296713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).