2-[5-[(3R,3aR,6R,6aS)-3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-hydroxy-3-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)ethanone

C29H30O9 — CID 156599164

IUPAC2-[5-[(3R,3aR,6R,6aS)-3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-hydroxy-3-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)ethanone
SMILESCOc1cc(C(=O)Cc2cc([C@@H]3OC[C@H]4[C@H]3CO[C@H]4c3ccc(O)c(OC)c3)cc(OC)c2O)ccc1O
InChIInChI=1S/C29H30O9/c1-34-24-10-15(4-6-21(24)30)23(32)9-17-8-18(12-26(36-3)27(17)33)29-20-14-37-28(19(20)13-38-29)16-5-7-22(31)25(11-16)35-2/h4-8,10-12,19-20,28-31,33H,9,13-14H2,1-3H3/t19-,20+,28-,29-/m0/s1
InChIKeyNKRVXSJMQLQTTM-PKQQGCBCSA-N
MW522.55 g/mol
LogP4.33
Rot. Bonds8

About 2-[5-[(3R,3aR,6R,6aS)-3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-hydroxy-3-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)ethanone

2-[5-[(3R,3aR,6R,6aS)-3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-hydroxy-3-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)ethanone (PubChem CID 156599164) has the molecular formula C29H30O9 and a molecular weight of 522.55 g/mol. Its IUPAC name is 2-[5-[(3R,3aR,6R,6aS)-3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-hydroxy-3-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)ethanone.

Molecular Properties

Compound Name2-[5-[(3R,3aR,6R,6aS)-3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-hydroxy-3-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)ethanone
PubChem CID156599164
Molecular FormulaC29H30O9
Molecular Weight522.55 g/mol
Exact Mass522.19
IUPAC Name2-[5-[(3R,3aR,6R,6aS)-3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-hydroxy-3-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)ethanone
SMILESCOc1cc(C(=O)Cc2cc([C@@H]3OC[C@H]4[C@H]3CO[C@H]4c3ccc(O)c(OC)c3)cc(OC)c2O)ccc1O
InChIInChI=1S/C29H30O9/c1-34-24-10-15(4-6-21(24)30)23(32)9-17-8-18(12-26(36-3)27(17)33)29-20-14-37-28(19(20)13-38-29)16-5-7-22(31)25(11-16)35-2/h4-8,10-12,19-20,28-31,33H,9,13-14H2,1-3H3/t19-,20+,28-,29-/m0/s1
InChIKeyNKRVXSJMQLQTTM-PKQQGCBCSA-N
XLogP4.33
TPSA123.91 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.55
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[5-[(3R,3aR,6R,6aS)-3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-hydroxy-3-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)ethanone with MolForge

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Related Compounds

5-[(3S,3aR,6S,6aR)-3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-3-methoxybenzene-1,2-diol
CID 163028163
2-(5-cyclopentyl-2-hydroxy-3-methoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)ethanone
CID 25157641
4-[(3S,3aR,6R,6aR)-6-(3,4,5-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenol
CID 14134109
4-[(3aS,6aS)-6-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxyphenol
CID 10669690
4-[(3S,6S)-6-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxyphenol
CID 59871518
4-[(3R,3aS,6R,6aS)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenol
CID 70695728
2-[2-hydroxy-5-[3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-3-methoxyphenyl]-6-methoxy-4-propylphenol
CID 162462075
4-[(3S,3aS,6R,6aR)-6-[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenol
CID 51666253
7-[6-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-3-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-chromen-4-ol
CID 162854280
[4-[3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenyl] hydrogen sulfate
CID 162817191
3-hydroxy-2-[2-hydroxy-5-[3-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-3-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)propan-1-one
CID 14017337
4-[3-(4-hydroxy-3-methoxyphenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-6-yl]-2-methoxyphenol
CID 162838904

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(3R,3aR,6R,6aS)-3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-hydroxy-3-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)ethanone?
The IUPAC name of 2-[5-[(3R,3aR,6R,6aS)-3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-hydroxy-3-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)ethanone (CID 156599164) is 2-[5-[(3R,3aR,6R,6aS)-3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-hydroxy-3-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)ethanone.
What is the SMILES notation for 2-[5-[(3R,3aR,6R,6aS)-3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-hydroxy-3-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)ethanone?
The canonical SMILES for 2-[5-[(3R,3aR,6R,6aS)-3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-hydroxy-3-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)ethanone is COc1cc(C(=O)Cc2cc([C@@H]3OC[C@H]4[C@H]3CO[C@H]4c3ccc(O)c(OC)c3)cc(OC)c2O)ccc1O.
What is the InChIKey of 2-[5-[(3R,3aR,6R,6aS)-3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-hydroxy-3-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)ethanone?
The InChIKey is NKRVXSJMQLQTTM-PKQQGCBCSA-N. The full InChI is InChI=1S/C29H30O9/c1-34-24-10-15(4-6-21(24)30)23(32)9-17-8-18(12-26(36-3)27(17)33)29-20-14-37-28(19(20)13-38-29)16-5-7-22(31)25(11-16)35-2/h4-8,10-12,19-20,28-31,33H,9,13-14H2,1-3H3/t19-,20+,28-,29-/m0/s1.
What are the key properties of 2-[5-[(3R,3aR,6R,6aS)-3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-hydroxy-3-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)ethanone?
2-[5-[(3R,3aR,6R,6aS)-3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-hydroxy-3-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)ethanone has a molecular weight of 522.55 g/mol, XLogP of 4.33, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(3R,3aR,6R,6aS)-3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-hydroxy-3-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)ethanone is sourced from PubChem (CID 156599164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).