(3S,3aS,6R,6aR)-3,6-bis(3,4,5-trimethoxyphenyl)-3,3a,6,6a-tetrahydro-1H-furo[3,4-c]furan-4-one

C24H28O9 — CID 162983447

IUPAC(3S,3aS,6R,6aR)-3,6-bis(3,4,5-trimethoxyphenyl)-3,3a,6,6a-tetrahydro-1H-furo[3,4-c]furan-4-one
SMILESCOc1cc([C@H]2OC[C@H]3[C@@H]2C(=O)O[C@H]3c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC
InChIInChI=1S/C24H28O9/c1-26-15-7-12(8-16(27-2)22(15)30-5)20-14-11-32-21(19(14)24(25)33-20)13-9-17(28-3)23(31-6)18(10-13)29-4/h7-10,14,19-21H,11H2,1-6H3/t14-,19-,20-,21+/m0/s1
InChIKeyFOHDLKIPCXMQAD-FXLVCCLPSA-N
MW460.48 g/mol
LogP3.34
Rot. Bonds8

About (3S,3aS,6R,6aR)-3,6-bis(3,4,5-trimethoxyphenyl)-3,3a,6,6a-tetrahydro-1H-furo[3,4-c]furan-4-one

(3S,3aS,6R,6aR)-3,6-bis(3,4,5-trimethoxyphenyl)-3,3a,6,6a-tetrahydro-1H-furo[3,4-c]furan-4-one (PubChem CID 162983447) has the molecular formula C24H28O9 and a molecular weight of 460.48 g/mol. Its IUPAC name is (3S,3aS,6R,6aR)-3,6-bis(3,4,5-trimethoxyphenyl)-3,3a,6,6a-tetrahydro-1H-furo[3,4-c]furan-4-one.

Molecular Properties

Compound Name(3S,3aS,6R,6aR)-3,6-bis(3,4,5-trimethoxyphenyl)-3,3a,6,6a-tetrahydro-1H-furo[3,4-c]furan-4-one
PubChem CID162983447
Molecular FormulaC24H28O9
Molecular Weight460.48 g/mol
Exact Mass460.17
IUPAC Name(3S,3aS,6R,6aR)-3,6-bis(3,4,5-trimethoxyphenyl)-3,3a,6,6a-tetrahydro-1H-furo[3,4-c]furan-4-one
SMILESCOc1cc([C@H]2OC[C@H]3[C@@H]2C(=O)O[C@H]3c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC
InChIInChI=1S/C24H28O9/c1-26-15-7-12(8-16(27-2)22(15)30-5)20-14-11-32-21(19(14)24(25)33-20)13-9-17(28-3)23(31-6)18(10-13)29-4/h7-10,14,19-21H,11H2,1-6H3/t14-,19-,20-,21+/m0/s1
InChIKeyFOHDLKIPCXMQAD-FXLVCCLPSA-N
XLogP3.34
TPSA90.91 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.48
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze (3S,3aS,6R,6aR)-3,6-bis(3,4,5-trimethoxyphenyl)-3,3a,6,6a-tetrahydro-1H-furo[3,4-c]furan-4-one with MolForge

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Related Compounds

(3R,3aR,6S,6aR)-3,6-bis(3,4,5-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan
CID 10049223
(3S,3aS,6S,6aR)-3-(3,4-dihydroxyphenyl)-6-(4-hydroxy-3-methoxyphenyl)-3,3a,6,6a-tetrahydro-1H-furo[3,4-c]furan-4-one
CID 162994857
4-[(3S,3aR,6S,6aR)-6-(3,4,5-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxyphenol
CID 44555396
(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
(3S,3aS,6R,6aR)-3-(3,4-dimethoxyphenyl)-6-(3,4,5-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan
CID 163081076
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
6-[(3S,3aR,6R,6aR)-6-(3,4,5-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-4-methoxy-1,3-benzodioxole
CID 12697528
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
(1S,4aS,5S,8aS)-1,5-bis(3,4,5-trimethoxyphenyl)-1,3,4,4a,5,7,8,8a-octahydropyrano[4,3-c]pyran-3,7-diol
CID 11755912
(2S,3R)-5-oxo-2-(3,4,5-trimethoxyphenyl)oxolane-3-carboxylic acid
CID 97034964
(2R,3S)-5-oxo-2-(3,4,5-trimethoxyphenyl)oxolane-3-carboxylic acid
CID 97034967

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6R,6aR)-3,6-bis(3,4,5-trimethoxyphenyl)-3,3a,6,6a-tetrahydro-1H-furo[3,4-c]furan-4-one?
The IUPAC name of (3S,3aS,6R,6aR)-3,6-bis(3,4,5-trimethoxyphenyl)-3,3a,6,6a-tetrahydro-1H-furo[3,4-c]furan-4-one (CID 162983447) is (3S,3aS,6R,6aR)-3,6-bis(3,4,5-trimethoxyphenyl)-3,3a,6,6a-tetrahydro-1H-furo[3,4-c]furan-4-one.
What is the SMILES notation for (3S,3aS,6R,6aR)-3,6-bis(3,4,5-trimethoxyphenyl)-3,3a,6,6a-tetrahydro-1H-furo[3,4-c]furan-4-one?
The canonical SMILES for (3S,3aS,6R,6aR)-3,6-bis(3,4,5-trimethoxyphenyl)-3,3a,6,6a-tetrahydro-1H-furo[3,4-c]furan-4-one is COc1cc([C@H]2OC[C@H]3[C@@H]2C(=O)O[C@H]3c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC.
What is the InChIKey of (3S,3aS,6R,6aR)-3,6-bis(3,4,5-trimethoxyphenyl)-3,3a,6,6a-tetrahydro-1H-furo[3,4-c]furan-4-one?
The InChIKey is FOHDLKIPCXMQAD-FXLVCCLPSA-N. The full InChI is InChI=1S/C24H28O9/c1-26-15-7-12(8-16(27-2)22(15)30-5)20-14-11-32-21(19(14)24(25)33-20)13-9-17(28-3)23(31-6)18(10-13)29-4/h7-10,14,19-21H,11H2,1-6H3/t14-,19-,20-,21+/m0/s1.
What are the key properties of (3S,3aS,6R,6aR)-3,6-bis(3,4,5-trimethoxyphenyl)-3,3a,6,6a-tetrahydro-1H-furo[3,4-c]furan-4-one?
(3S,3aS,6R,6aR)-3,6-bis(3,4,5-trimethoxyphenyl)-3,3a,6,6a-tetrahydro-1H-furo[3,4-c]furan-4-one has a molecular weight of 460.48 g/mol, XLogP of 3.34, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6R,6aR)-3,6-bis(3,4,5-trimethoxyphenyl)-3,3a,6,6a-tetrahydro-1H-furo[3,4-c]furan-4-one is sourced from PubChem (CID 162983447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).