(3R,3aS,6S,6aS)-3-(3,5-dimethoxyphenyl)-6-(3,4,5-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan

C23H28O7 — CID 134715183

IUPAC(3R,3aS,6S,6aS)-3-(3,5-dimethoxyphenyl)-6-(3,4,5-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan
SMILESCOc1cc(OC)cc([C@@H]2OC[C@@H]3[C@H]2CO[C@@H]3c2cc(OC)c(OC)c(OC)c2)c1
InChIInChI=1S/C23H28O7/c1-24-15-6-13(7-16(10-15)25-2)21-17-11-30-22(18(17)12-29-21)14-8-19(26-3)23(28-5)20(9-14)27-4/h6-10,17-18,21-22H,11-12H2,1-5H3/t17-,18-,21+,22-/m1/s1
InChIKeyDTZKTJXOROSTPI-RPHTVSPISA-N
MW416.47 g/mol
LogP3.80
Rot. Bonds7

About (3R,3aS,6S,6aS)-3-(3,5-dimethoxyphenyl)-6-(3,4,5-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan

(3R,3aS,6S,6aS)-3-(3,5-dimethoxyphenyl)-6-(3,4,5-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan (PubChem CID 134715183) has the molecular formula C23H28O7 and a molecular weight of 416.47 g/mol. Its IUPAC name is (3R,3aS,6S,6aS)-3-(3,5-dimethoxyphenyl)-6-(3,4,5-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan.

Molecular Properties

Compound Name(3R,3aS,6S,6aS)-3-(3,5-dimethoxyphenyl)-6-(3,4,5-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan
PubChem CID134715183
Molecular FormulaC23H28O7
Molecular Weight416.47 g/mol
Exact Mass416.18
IUPAC Name(3R,3aS,6S,6aS)-3-(3,5-dimethoxyphenyl)-6-(3,4,5-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan
SMILESCOc1cc(OC)cc([C@@H]2OC[C@@H]3[C@H]2CO[C@@H]3c2cc(OC)c(OC)c(OC)c2)c1
InChIInChI=1S/C23H28O7/c1-24-15-6-13(7-16(10-15)25-2)21-17-11-30-22(18(17)12-29-21)14-8-19(26-3)23(28-5)20(9-14)27-4/h6-10,17-18,21-22H,11-12H2,1-5H3/t17-,18-,21+,22-/m1/s1
InChIKeyDTZKTJXOROSTPI-RPHTVSPISA-N
XLogP3.80
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (3R,3aS,6S,6aS)-3-(3,5-dimethoxyphenyl)-6-(3,4,5-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan with MolForge

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Related Compounds

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(+)-Lariciresinol
CID 332427
(-)-Combretastatin
CID 9895264
Schisandrin B
CID 108130
(+)-Schisandrin B
CID 158103
1,3-Benzodioxole, 5,5'-(tetrahydro-1H,3H-furo(3,4-c)furan-1,4-diyl)bis-, (1S-(1alpha,3aalpha,4alpha,6aalpha))-
CID 5204
(+)-Pinoresinol
CID 73399
(-)-Pinoresinol
CID 12309636

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,6S,6aS)-3-(3,5-dimethoxyphenyl)-6-(3,4,5-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan?
The IUPAC name of (3R,3aS,6S,6aS)-3-(3,5-dimethoxyphenyl)-6-(3,4,5-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan (CID 134715183) is (3R,3aS,6S,6aS)-3-(3,5-dimethoxyphenyl)-6-(3,4,5-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan.
What is the SMILES notation for (3R,3aS,6S,6aS)-3-(3,5-dimethoxyphenyl)-6-(3,4,5-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan?
The canonical SMILES for (3R,3aS,6S,6aS)-3-(3,5-dimethoxyphenyl)-6-(3,4,5-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan is COc1cc(OC)cc([C@@H]2OC[C@@H]3[C@H]2CO[C@@H]3c2cc(OC)c(OC)c(OC)c2)c1.
What is the InChIKey of (3R,3aS,6S,6aS)-3-(3,5-dimethoxyphenyl)-6-(3,4,5-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan?
The InChIKey is DTZKTJXOROSTPI-RPHTVSPISA-N. The full InChI is InChI=1S/C23H28O7/c1-24-15-6-13(7-16(10-15)25-2)21-17-11-30-22(18(17)12-29-21)14-8-19(26-3)23(28-5)20(9-14)27-4/h6-10,17-18,21-22H,11-12H2,1-5H3/t17-,18-,21+,22-/m1/s1.
What are the key properties of (3R,3aS,6S,6aS)-3-(3,5-dimethoxyphenyl)-6-(3,4,5-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan?
(3R,3aS,6S,6aS)-3-(3,5-dimethoxyphenyl)-6-(3,4,5-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan has a molecular weight of 416.47 g/mol, XLogP of 3.80, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,6S,6aS)-3-(3,5-dimethoxyphenyl)-6-(3,4,5-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan is sourced from PubChem (CID 134715183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).