methyl (2R)-4-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-5-oxofuran-2-carboxylate

C29H32O7 — CID 122362387

IUPACmethyl (2R)-4-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-5-oxofuran-2-carboxylate
SMILESCOC(=O)[C@]1(Cc2ccc(O)c(CC=C(C)C)c2)OC(=O)C(O)=C1c1ccc(O)c(CC=C(C)C)c1
InChIInChI=1S/C29H32O7/c1-17(2)6-9-20-14-19(8-12-23(20)30)16-29(28(34)35-5)25(26(32)27(33)36-29)22-11-13-24(31)21(15-22)10-7-18(3)4/h6-8,11-15,30-32H,9-10,16H2,1-5H3/t29-/m1/s1
InChIKeyNTGVWOHOCNECCF-GDLZYMKVSA-N
MW492.57 g/mol
LogP5.10
Rot. Bonds8

About methyl (2R)-4-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-5-oxofuran-2-carboxylate

methyl (2R)-4-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-5-oxofuran-2-carboxylate (PubChem CID 122362387) has the molecular formula C29H32O7 and a molecular weight of 492.57 g/mol. Its IUPAC name is methyl (2R)-4-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-5-oxofuran-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-4-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-5-oxofuran-2-carboxylate
PubChem CID122362387
Molecular FormulaC29H32O7
Molecular Weight492.57 g/mol
Exact Mass492.21
IUPAC Namemethyl (2R)-4-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-5-oxofuran-2-carboxylate
SMILESCOC(=O)[C@]1(Cc2ccc(O)c(CC=C(C)C)c2)OC(=O)C(O)=C1c1ccc(O)c(CC=C(C)C)c1
InChIInChI=1S/C29H32O7/c1-17(2)6-9-20-14-19(8-12-23(20)30)16-29(28(34)35-5)25(26(32)27(33)36-29)22-11-13-24(31)21(15-22)10-7-18(3)4/h6-8,11-15,30-32H,9-10,16H2,1-5H3/t29-/m1/s1
InChIKeyNTGVWOHOCNECCF-GDLZYMKVSA-N
XLogP5.10
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.57
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (2R)-4-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-5-oxofuran-2-carboxylate with MolForge

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Related Compounds

Antioxidant 245
CID 91620
Butyrolactone Ii
CID 10405953
Butyrolactone I
CID 51340302
Aspulvinone E
CID 54675753
4'-O-Demethylversicolactone D
CID 123740
Methyl-4-hydroxy-2-(4-hydroxybenzyl)-3-(4-hydroxyphenyl)-5-oxo-2,5-dihydrofuran-2-carboxylate
CID 16745402
2-{[3-(3,5-DI-Tert-butyl-4-hydroxyphenyl)propanoyl]oxy}ethyl 3-(3,5-DI-tert-butyl-4-hydroxyphenyl)propanoate
CID 2848223
Butyrolactone III
CID 10003354
(5Z)-4-Hydroxy-3-(4-hydroxy-3-(3-methyl-2-buten-1-yl)phenyl)-5-((4-hydroxy-3-(3-methyl-2-buten-1-yl)phenyl)methylene)-2(5H)-furanone
CID 54675755
Eutypoid B
CID 50993749
Methyl 2-[[3-[(3,3-dimethyloxiran-2-yl)methyl]-4-hydroxyphenyl]methyl]-4-hydroxy-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate
CID 16681743
Methyl (2s)-4-Hydroxy-3-(4-Hydroxyphenyl)-2-[(4-Hydroxyphenyl)methyl]-5-Oxo-2,5-Dihydrofuran-2-Carboxylate
CID 36687796

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-4-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-5-oxofuran-2-carboxylate?
The IUPAC name of methyl (2R)-4-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-5-oxofuran-2-carboxylate (CID 122362387) is methyl (2R)-4-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-5-oxofuran-2-carboxylate.
What is the SMILES notation for methyl (2R)-4-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-5-oxofuran-2-carboxylate?
The canonical SMILES for methyl (2R)-4-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-5-oxofuran-2-carboxylate is COC(=O)[C@]1(Cc2ccc(O)c(CC=C(C)C)c2)OC(=O)C(O)=C1c1ccc(O)c(CC=C(C)C)c1.
What is the InChIKey of methyl (2R)-4-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-5-oxofuran-2-carboxylate?
The InChIKey is NTGVWOHOCNECCF-GDLZYMKVSA-N. The full InChI is InChI=1S/C29H32O7/c1-17(2)6-9-20-14-19(8-12-23(20)30)16-29(28(34)35-5)25(26(32)27(33)36-29)22-11-13-24(31)21(15-22)10-7-18(3)4/h6-8,11-15,30-32H,9-10,16H2,1-5H3/t29-/m1/s1.
What are the key properties of methyl (2R)-4-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-5-oxofuran-2-carboxylate?
methyl (2R)-4-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-5-oxofuran-2-carboxylate has a molecular weight of 492.57 g/mol, XLogP of 5.10, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-4-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-5-oxofuran-2-carboxylate is sourced from PubChem (CID 122362387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).