(3S,4R)-3-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-3,3'-bis[(3E)-4,8-dimethylnona-3,7-dienyl]-6-hydroxyspiro[chromene-4,5'-furan]-2,2'-dione

C42H50O8 — CID 146684389

IUPAC(3S,4R)-3-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-3,3'-bis[(3E)-4,8-dimethylnona-3,7-dienyl]-6-hydroxyspiro[chromene-4,5'-furan]-2,2'-dione
SMILESCC(C)=CCC/C(C)=C/CCC1=C[C@@]2(OC1=O)c1cc(O)ccc1OC(=O)[C@@]2(CC/C=C(\C)CCC=C(C)C)CC(=O)c1cc(O)ccc1O
InChIInChI=1S/C42H50O8/c1-27(2)11-7-13-29(5)15-9-17-31-25-42(50-39(31)47)35-24-33(44)19-21-38(35)49-40(48)41(42,22-10-16-30(6)14-8-12-28(3)4)26-37(46)34-23-32(43)18-20-36(34)45/h11-12,15-16,18-21,23-25,43-45H,7-10,13-14,17,22,26H2,1-6H3/b29-15+,30-16+/t41-,42-/m1/s1
InChIKeyXZLYASGIHCSKRD-IUZSNSRCSA-N
MW682.85 g/mol
LogP9.61
Rot. Bonds15

About (3S,4R)-3-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-3,3'-bis[(3E)-4,8-dimethylnona-3,7-dienyl]-6-hydroxyspiro[chromene-4,5'-furan]-2,2'-dione

(3S,4R)-3-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-3,3'-bis[(3E)-4,8-dimethylnona-3,7-dienyl]-6-hydroxyspiro[chromene-4,5'-furan]-2,2'-dione (PubChem CID 146684389) has the molecular formula C42H50O8 and a molecular weight of 682.85 g/mol. Its IUPAC name is (3S,4R)-3-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-3,3'-bis[(3E)-4,8-dimethylnona-3,7-dienyl]-6-hydroxyspiro[chromene-4,5'-furan]-2,2'-dione.

Molecular Properties

Compound Name(3S,4R)-3-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-3,3'-bis[(3E)-4,8-dimethylnona-3,7-dienyl]-6-hydroxyspiro[chromene-4,5'-furan]-2,2'-dione
PubChem CID146684389
Molecular FormulaC42H50O8
Molecular Weight682.85 g/mol
Exact Mass682.35
IUPAC Name(3S,4R)-3-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-3,3'-bis[(3E)-4,8-dimethylnona-3,7-dienyl]-6-hydroxyspiro[chromene-4,5'-furan]-2,2'-dione
SMILESCC(C)=CCC/C(C)=C/CCC1=C[C@@]2(OC1=O)c1cc(O)ccc1OC(=O)[C@@]2(CC/C=C(\C)CCC=C(C)C)CC(=O)c1cc(O)ccc1O
InChIInChI=1S/C42H50O8/c1-27(2)11-7-13-29(5)15-9-17-31-25-42(50-39(31)47)35-24-33(44)19-21-38(35)49-40(48)41(42,22-10-16-30(6)14-8-12-28(3)4)26-37(46)34-23-32(43)18-20-36(34)45/h11-12,15-16,18-21,23-25,43-45H,7-10,13-14,17,22,26H2,1-6H3/b29-15+,30-16+/t41-,42-/m1/s1
InChIKeyXZLYASGIHCSKRD-IUZSNSRCSA-N
XLogP9.61
TPSA130.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.85
LogP ≤ 59.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3S,4R)-3-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-3,3'-bis[(3E)-4,8-dimethylnona-3,7-dienyl]-6-hydroxyspiro[chromene-4,5'-furan]-2,2'-dione with MolForge

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Related Compounds

5-(2,5-dihydroxyphenyl)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-ethoxyfuran-2-one
CID 146682212
(3R,4S,5R)-3-(2,4-dihydroxybenzoyl)-5-(4,8-dimethylnona-3,7-dienyl)-4,5-dimethyloxolan-2-one
CID 162990352
2,3,3,4-tetramethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-4H-chromen-6-ol
CID 67933965
(2R)-4-(4,8-dimethylnona-3,7-dienyl)-2-hydroxy-2H-furan-5-one
CID 162932378
1-(2,4-dihydroxyphenyl)-3-[3-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromen-5-yl]propan-1-one
CID 102193941
(2R)-6-hydroxy-2-[(3E,7E)-9-hydroxy-4,8-dimethylnona-3,7-dienyl]-4-oxo-3H-chromene-2-carboxylic acid
CID 139590275
(2Z,5E,9E)-2-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-11-hydroxy-6,10-dimethylundeca-2,5,9-trienoic acid
CID 139590276
1-(2,5-dihydroxyphenyl)-3,4-dimethylpentan-1-one
CID 91141128
(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-7-hydroxy-2,3-dimethyl-3H-furo[3,2-c]chromen-4-one
CID 11036345
(2S,3R)-2-(4,8-dimethylnona-3,7-dienyl)-7-hydroxy-2,3-dimethyl-3H-furo[2,3-b]chromen-4-one
CID 162959945
4-hydroxy-2-[(2E,6E,10E)-3,7,11,15-tetramethyl(113C)hexadeca-2,6,10,14-tetraenyl](13C)benzoic acid
CID 11338875
7-hydroxy-2,2-bis(4-methylpent-3-enyl)-3H-chromen-4-one
CID 100959797

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-3,3'-bis[(3E)-4,8-dimethylnona-3,7-dienyl]-6-hydroxyspiro[chromene-4,5'-furan]-2,2'-dione?
The IUPAC name of (3S,4R)-3-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-3,3'-bis[(3E)-4,8-dimethylnona-3,7-dienyl]-6-hydroxyspiro[chromene-4,5'-furan]-2,2'-dione (CID 146684389) is (3S,4R)-3-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-3,3'-bis[(3E)-4,8-dimethylnona-3,7-dienyl]-6-hydroxyspiro[chromene-4,5'-furan]-2,2'-dione.
What is the SMILES notation for (3S,4R)-3-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-3,3'-bis[(3E)-4,8-dimethylnona-3,7-dienyl]-6-hydroxyspiro[chromene-4,5'-furan]-2,2'-dione?
The canonical SMILES for (3S,4R)-3-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-3,3'-bis[(3E)-4,8-dimethylnona-3,7-dienyl]-6-hydroxyspiro[chromene-4,5'-furan]-2,2'-dione is CC(C)=CCC/C(C)=C/CCC1=C[C@@]2(OC1=O)c1cc(O)ccc1OC(=O)[C@@]2(CC/C=C(\C)CCC=C(C)C)CC(=O)c1cc(O)ccc1O.
What is the InChIKey of (3S,4R)-3-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-3,3'-bis[(3E)-4,8-dimethylnona-3,7-dienyl]-6-hydroxyspiro[chromene-4,5'-furan]-2,2'-dione?
The InChIKey is XZLYASGIHCSKRD-IUZSNSRCSA-N. The full InChI is InChI=1S/C42H50O8/c1-27(2)11-7-13-29(5)15-9-17-31-25-42(50-39(31)47)35-24-33(44)19-21-38(35)49-40(48)41(42,22-10-16-30(6)14-8-12-28(3)4)26-37(46)34-23-32(43)18-20-36(34)45/h11-12,15-16,18-21,23-25,43-45H,7-10,13-14,17,22,26H2,1-6H3/b29-15+,30-16+/t41-,42-/m1/s1.
What are the key properties of (3S,4R)-3-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-3,3'-bis[(3E)-4,8-dimethylnona-3,7-dienyl]-6-hydroxyspiro[chromene-4,5'-furan]-2,2'-dione?
(3S,4R)-3-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-3,3'-bis[(3E)-4,8-dimethylnona-3,7-dienyl]-6-hydroxyspiro[chromene-4,5'-furan]-2,2'-dione has a molecular weight of 682.85 g/mol, XLogP of 9.61, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-3,3'-bis[(3E)-4,8-dimethylnona-3,7-dienyl]-6-hydroxyspiro[chromene-4,5'-furan]-2,2'-dione is sourced from PubChem (CID 146684389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).