methyl (2S)-3-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-4-methoxy-5-oxofuran-2-carboxylate

C30H34O8 — CID 38355866

IUPACmethyl (2S)-3-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-4-methoxy-5-oxofuran-2-carboxylate
SMILESCOC(=O)[C@@]1(Cc2ccc(O)c(CC=C(C)C)c2)OC(=O)C(OC)=C1c1cc(O)c(O)c(CC=C(C)C)c1
InChIInChI=1S/C30H34O8/c1-17(2)7-10-20-13-19(9-12-23(20)31)16-30(29(35)37-6)25(27(36-5)28(34)38-30)22-14-21(11-8-18(3)4)26(33)24(32)15-22/h7-9,12-15,31-33H,10-11,16H2,1-6H3/t30-/m0/s1
InChIKeyLARSXHUKWMVHRB-PMERELPUSA-N
MW522.59 g/mol
LogP4.89
Rot. Bonds9

About methyl (2S)-3-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-4-methoxy-5-oxofuran-2-carboxylate

methyl (2S)-3-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-4-methoxy-5-oxofuran-2-carboxylate (PubChem CID 38355866) has the molecular formula C30H34O8 and a molecular weight of 522.59 g/mol. Its IUPAC name is methyl (2S)-3-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-4-methoxy-5-oxofuran-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-3-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-4-methoxy-5-oxofuran-2-carboxylate
PubChem CID38355866
Molecular FormulaC30H34O8
Molecular Weight522.59 g/mol
Exact Mass522.23
IUPAC Namemethyl (2S)-3-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-4-methoxy-5-oxofuran-2-carboxylate
SMILESCOC(=O)[C@@]1(Cc2ccc(O)c(CC=C(C)C)c2)OC(=O)C(OC)=C1c1cc(O)c(O)c(CC=C(C)C)c1
InChIInChI=1S/C30H34O8/c1-17(2)7-10-20-13-19(9-12-23(20)31)16-30(29(35)37-6)25(27(36-5)28(34)38-30)22-14-21(11-8-18(3)4)26(33)24(32)15-22/h7-9,12-15,31-33H,10-11,16H2,1-6H3/t30-/m0/s1
InChIKeyLARSXHUKWMVHRB-PMERELPUSA-N
XLogP4.89
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.59
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-4-methoxy-5-oxofuran-2-carboxylate?
The IUPAC name of methyl (2S)-3-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-4-methoxy-5-oxofuran-2-carboxylate (CID 38355866) is methyl (2S)-3-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-4-methoxy-5-oxofuran-2-carboxylate.
What is the SMILES notation for methyl (2S)-3-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-4-methoxy-5-oxofuran-2-carboxylate?
The canonical SMILES for methyl (2S)-3-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-4-methoxy-5-oxofuran-2-carboxylate is COC(=O)[C@@]1(Cc2ccc(O)c(CC=C(C)C)c2)OC(=O)C(OC)=C1c1cc(O)c(O)c(CC=C(C)C)c1.
What is the InChIKey of methyl (2S)-3-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-4-methoxy-5-oxofuran-2-carboxylate?
The InChIKey is LARSXHUKWMVHRB-PMERELPUSA-N. The full InChI is InChI=1S/C30H34O8/c1-17(2)7-10-20-13-19(9-12-23(20)31)16-30(29(35)37-6)25(27(36-5)28(34)38-30)22-14-21(11-8-18(3)4)26(33)24(32)15-22/h7-9,12-15,31-33H,10-11,16H2,1-6H3/t30-/m0/s1.
What are the key properties of methyl (2S)-3-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-4-methoxy-5-oxofuran-2-carboxylate?
methyl (2S)-3-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-4-methoxy-5-oxofuran-2-carboxylate has a molecular weight of 522.59 g/mol, XLogP of 4.89, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-4-methoxy-5-oxofuran-2-carboxylate is sourced from PubChem (CID 38355866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).