(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

C34H37ClO11 — CID 177323880

IUPAC(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
SMILESCOC(=C1C2CC3CC1CC(C2)C3=O)c1ccc(/C=C/C(=O)O)c(OCc2ccc(O[C@@H]3OC(CO)[C@H](O)[C@H](O)C3O)cc2)c1Cl
InChIInChI=1S/C34H37ClO11/c1-43-33(26-18-10-20-12-19(26)13-21(11-18)28(20)39)23-8-4-17(5-9-25(37)38)32(27(23)35)44-15-16-2-6-22(7-3-16)45-34-31(42)30(41)29(40)24(14-36)46-34/h2-9,18-21,24,29-31,34,36,40-42H,10-15H2,1H3,(H,37,38)/b9-5+,33-26-/t18?,19?,20?,21?,24?,29-,30-,31?,34+/m0/s1
InChIKeyPLPLKNFTZNRBHR-HOYUTKEYSA-N
MW657.11 g/mol
LogP3.19
Rot. Bonds10

About (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

(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 (PubChem CID 177323880) has the molecular formula C34H37ClO11 and a molecular weight of 657.11 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID177323880
Molecular FormulaC34H37ClO11
Molecular Weight657.11 g/mol
Exact Mass656.20
IUPAC Name(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
SMILESCOC(=C1C2CC3CC1CC(C2)C3=O)c1ccc(/C=C/C(=O)O)c(OCc2ccc(O[C@@H]3OC(CO)[C@H](O)[C@H](O)C3O)cc2)c1Cl
InChIInChI=1S/C34H37ClO11/c1-43-33(26-18-10-20-12-19(26)13-21(11-18)28(20)39)23-8-4-17(5-9-25(37)38)32(27(23)35)44-15-16-2-6-22(7-3-16)45-34-31(42)30(41)29(40)24(14-36)46-34/h2-9,18-21,24,29-31,34,36,40-42H,10-15H2,1H3,(H,37,38)/b9-5+,33-26-/t18?,19?,20?,21?,24?,29-,30-,31?,34+/m0/s1
InChIKeyPLPLKNFTZNRBHR-HOYUTKEYSA-N
XLogP3.19
TPSA172.21 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500657.11
LogP ≤ 53.19
H-Bond Donors ≤ 55
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 (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 with MolForge

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Related Compounds

methyl 3-[3-chloranyl-4-[(2~{R},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-phenyl]benzoate
CID 57413727
1-[4-[3-chloro-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenyl]ethanone
CID 137644513
Methyl 3'-chloro-4'-(alpha-D-mannopyranosyloxy)-biphenyl-4-carboxylate
CID 49856159
Methyl 3',5'-dichloro-4'-(alpha-D-mannopyranosyloxy)-biphenyl-4-carboxylate
CID 49856161
Sodium 3'-chloro-4'-(alpha-D-mannopyranosyloxy)-biphenyl-4-carboxylate
CID 49856165
4-[3-chloro-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoic acid
CID 49856166
methyl 4-[4-chloro-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoate
CID 49856356
methyl 4-[3-chloro-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoate
CID 67258702
4-[4-chloro-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoic acid
CID 49856547
[(2S,3R,4S,5R,6R)-2-[5-(acetyloxymethyl)-3-chloro-2-[(3-fluoro-4-methoxyphenyl)methyl]phenoxy]-3,5-dibenzoyloxy-6-[(1R)-1-benzoyloxyethyl]oxan-4-yl] benzoate
CID 140188973
[(2S,3R,4S,5R,6R)-2-[5-(acetyloxymethyl)-3-chloro-2-[[4-(difluoromethoxy)phenyl]methyl]phenoxy]-3,5-dibenzoyloxy-6-[(1R)-1-benzoyloxyethyl]oxan-4-yl] benzoate
CID 140189019
[(2R,3R,4S,5R,6S)-3,5-dibenzoyloxy-2-[(1R)-1-benzoyloxyethyl]-6-[3-chloro-2-[[4-(2,2-difluoroethyl)phenyl]methyl]-5-(hydroxymethyl)phenoxy]oxan-4-yl] benzoate
CID 140189098

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COC(=C1C2CC3CC1CC(C2)C3=O)c1ccc(/C=C/C(=O)O)c(OCc2ccc(O[C@@H]3OC(CO)[C@H](O)[C@H](O)C3O)cc2)c1Cl.
What is the InChIKey of (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?
The InChIKey is PLPLKNFTZNRBHR-HOYUTKEYSA-N. The full InChI is InChI=1S/C34H37ClO11/c1-43-33(26-18-10-20-12-19(26)13-21(11-18)28(20)39)23-8-4-17(5-9-25(37)38)32(27(23)35)44-15-16-2-6-22(7-3-16)45-34-31(42)30(41)29(40)24(14-36)46-34/h2-9,18-21,24,29-31,34,36,40-42H,10-15H2,1H3,(H,37,38)/b9-5+,33-26-/t18?,19?,20?,21?,24?,29-,30-,31?,34+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 657.11 g/mol, XLogP of 3.19, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 177323880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).