(3aR,4S,6R,6aR)-4-(1,3-benzodioxol-5-yl)-6-(3,4-dimethoxyphenyl)-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3-one

C21H20O7 — CID 139193486

IUPAC(3aR,4S,6R,6aR)-4-(1,3-benzodioxol-5-yl)-6-(3,4-dimethoxyphenyl)-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3-one
SMILESCOc1ccc([C@@H]2O[C@H](c3ccc4c(c3)OCO4)[C@@H]3C(=O)OC[C@@H]32)cc1OC
InChIInChI=1S/C21H20O7/c1-23-14-5-3-11(7-16(14)24-2)19-13-9-25-21(22)18(13)20(28-19)12-4-6-15-17(8-12)27-10-26-15/h3-8,13,18-20H,9-10H2,1-2H3/t13-,18+,19-,20+/m0/s1
InChIKeyPEWGLGXXYOZNEE-LGWHJFRWSA-N
MW384.38 g/mol
LogP3.03
Rot. Bonds4

About (3aR,4S,6R,6aR)-4-(1,3-benzodioxol-5-yl)-6-(3,4-dimethoxyphenyl)-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3-one

(3aR,4S,6R,6aR)-4-(1,3-benzodioxol-5-yl)-6-(3,4-dimethoxyphenyl)-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3-one (PubChem CID 139193486) has the molecular formula C21H20O7 and a molecular weight of 384.38 g/mol. Its IUPAC name is (3aR,4S,6R,6aR)-4-(1,3-benzodioxol-5-yl)-6-(3,4-dimethoxyphenyl)-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3-one.

Molecular Properties

Compound Name(3aR,4S,6R,6aR)-4-(1,3-benzodioxol-5-yl)-6-(3,4-dimethoxyphenyl)-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3-one
PubChem CID139193486
Molecular FormulaC21H20O7
Molecular Weight384.38 g/mol
Exact Mass384.12
IUPAC Name(3aR,4S,6R,6aR)-4-(1,3-benzodioxol-5-yl)-6-(3,4-dimethoxyphenyl)-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3-one
SMILESCOc1ccc([C@@H]2O[C@H](c3ccc4c(c3)OCO4)[C@@H]3C(=O)OC[C@@H]32)cc1OC
InChIInChI=1S/C21H20O7/c1-23-14-5-3-11(7-16(14)24-2)19-13-9-25-21(22)18(13)20(28-19)12-4-6-15-17(8-12)27-10-26-15/h3-8,13,18-20H,9-10H2,1-2H3/t13-,18+,19-,20+/m0/s1
InChIKeyPEWGLGXXYOZNEE-LGWHJFRWSA-N
XLogP3.03
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.38
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

5-[(2R,3S,4S,5R)-5-(3,4-dimethoxyphenyl)-3,4-bis(methoxymethyl)oxolan-2-yl]-1,3-benzodioxole
CID 101477397
5-[(2R,3S,4R,5S)-5-(3,4-dimethoxyphenyl)-3,4-bis(methoxymethyl)oxolan-2-yl]-1,3-benzodioxole
CID 101432617
6-[(2R,3R,4R,5S)-5-(3,4-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-2,3-dihydro-1,4-benzodioxine
CID 162941534
(3R,3aS,6aS)-3-(3,4-dimethoxyphenyl)-3,3a,4,6a-tetrahydro-1H-furo[3,4-c]furan-6-one
CID 162900839
4-[(2S,3R,4R,5S)-5-(1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenol
CID 102260959
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
4-[(2S,3S,5S)-5-(1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenol
CID 122389430
(5R,9R)-9-(3,4-dimethoxyphenyl)-5-hydroxy-4-methoxy-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
CID 90658525
(5R,5aR,8aR,9R)-9-(3,4-dimethoxyphenyl)-5-hydroxy-4-methoxy-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
CID 15108762
5-[(3S,3aR,6R,6aR)-6-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenol
CID 101389128
5-[(6R)-6-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenol
CID 163187665
(1R,3aR,4S,6aS)-1,4-bis(1,3-benzodioxol-5-yl)-1,3a,4,6a-tetrahydrofuro[3,4-c]furan-3,6-dione
CID 92542340

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,6R,6aR)-4-(1,3-benzodioxol-5-yl)-6-(3,4-dimethoxyphenyl)-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3-one?
The IUPAC name of (3aR,4S,6R,6aR)-4-(1,3-benzodioxol-5-yl)-6-(3,4-dimethoxyphenyl)-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3-one (CID 139193486) is (3aR,4S,6R,6aR)-4-(1,3-benzodioxol-5-yl)-6-(3,4-dimethoxyphenyl)-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3-one.
What is the SMILES notation for (3aR,4S,6R,6aR)-4-(1,3-benzodioxol-5-yl)-6-(3,4-dimethoxyphenyl)-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3-one?
The canonical SMILES for (3aR,4S,6R,6aR)-4-(1,3-benzodioxol-5-yl)-6-(3,4-dimethoxyphenyl)-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3-one is COc1ccc([C@@H]2O[C@H](c3ccc4c(c3)OCO4)[C@@H]3C(=O)OC[C@@H]32)cc1OC.
What is the InChIKey of (3aR,4S,6R,6aR)-4-(1,3-benzodioxol-5-yl)-6-(3,4-dimethoxyphenyl)-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3-one?
The InChIKey is PEWGLGXXYOZNEE-LGWHJFRWSA-N. The full InChI is InChI=1S/C21H20O7/c1-23-14-5-3-11(7-16(14)24-2)19-13-9-25-21(22)18(13)20(28-19)12-4-6-15-17(8-12)27-10-26-15/h3-8,13,18-20H,9-10H2,1-2H3/t13-,18+,19-,20+/m0/s1.
What are the key properties of (3aR,4S,6R,6aR)-4-(1,3-benzodioxol-5-yl)-6-(3,4-dimethoxyphenyl)-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3-one?
(3aR,4S,6R,6aR)-4-(1,3-benzodioxol-5-yl)-6-(3,4-dimethoxyphenyl)-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3-one has a molecular weight of 384.38 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,6R,6aR)-4-(1,3-benzodioxol-5-yl)-6-(3,4-dimethoxyphenyl)-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3-one is sourced from PubChem (CID 139193486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).