(3R,3aS,6aS)-3-(3,4-dimethoxyphenyl)-3,3a,4,6a-tetrahydro-1H-furo[3,4-c]furan-6-one

C14H16O5 — CID 162900839

IUPAC(3R,3aS,6aS)-3-(3,4-dimethoxyphenyl)-3,3a,4,6a-tetrahydro-1H-furo[3,4-c]furan-6-one
SMILESCOc1ccc([C@@H]2OC[C@H]3C(=O)OC[C@H]32)cc1OC
InChIInChI=1S/C14H16O5/c1-16-11-4-3-8(5-12(11)17-2)13-9-6-19-14(15)10(9)7-18-13/h3-5,9-10,13H,6-7H2,1-2H3/t9-,10-,13+/m1/s1
InChIKeyJQQXEGDTERJIIO-BREBYQMCSA-N
MW264.28 g/mol
LogP1.56
Rot. Bonds3

About (3R,3aS,6aS)-3-(3,4-dimethoxyphenyl)-3,3a,4,6a-tetrahydro-1H-furo[3,4-c]furan-6-one

(3R,3aS,6aS)-3-(3,4-dimethoxyphenyl)-3,3a,4,6a-tetrahydro-1H-furo[3,4-c]furan-6-one (PubChem CID 162900839) has the molecular formula C14H16O5 and a molecular weight of 264.28 g/mol. Its IUPAC name is (3R,3aS,6aS)-3-(3,4-dimethoxyphenyl)-3,3a,4,6a-tetrahydro-1H-furo[3,4-c]furan-6-one.

Molecular Properties

Compound Name(3R,3aS,6aS)-3-(3,4-dimethoxyphenyl)-3,3a,4,6a-tetrahydro-1H-furo[3,4-c]furan-6-one
PubChem CID162900839
Molecular FormulaC14H16O5
Molecular Weight264.28 g/mol
Exact Mass264.10
IUPAC Name(3R,3aS,6aS)-3-(3,4-dimethoxyphenyl)-3,3a,4,6a-tetrahydro-1H-furo[3,4-c]furan-6-one
SMILESCOc1ccc([C@@H]2OC[C@H]3C(=O)OC[C@H]32)cc1OC
InChIInChI=1S/C14H16O5/c1-16-11-4-3-8(5-12(11)17-2)13-9-6-19-14(15)10(9)7-18-13/h3-5,9-10,13H,6-7H2,1-2H3/t9-,10-,13+/m1/s1
InChIKeyJQQXEGDTERJIIO-BREBYQMCSA-N
XLogP1.56
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(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
(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
(3R,4S)-4-(3,4-dimethoxyphenyl)-2-oxooxolane-3-carboxylic acid
CID 124747006
3-(3,4-dimethoxyphenyl)-6-[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan
CID 171329302
[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
4-(3,4-dimethoxyphenyl)-1,4-dihydroisochromen-3-one
CID 101438630
5-[(3S,3aR,6S,6aR)-3-(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-4-methoxy-1,3-benzodioxole
CID 637889
(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-[3-(4-hydroxy-3-methoxyphenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-6-yl]-2-methoxyphenol
CID 162838904
(9S,9aR)-7-hydroxy-9-(4-hydroxy-3-methoxyphenyl)-6-methoxy-3a,4,9,9a-tetrahydro-1H-benzo[f][2]benzofuran-3-one;ethane
CID 158158807
4-[(1R,2R)-2-(3,4-dimethoxyphenyl)cyclopropyl]-1,2-dimethoxybenzene
CID 71406141
(1S,3aS,4S,6aS)-1,4-bis(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydropentalene-2,5-dione
CID 10364225

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,6aS)-3-(3,4-dimethoxyphenyl)-3,3a,4,6a-tetrahydro-1H-furo[3,4-c]furan-6-one?
The IUPAC name of (3R,3aS,6aS)-3-(3,4-dimethoxyphenyl)-3,3a,4,6a-tetrahydro-1H-furo[3,4-c]furan-6-one (CID 162900839) is (3R,3aS,6aS)-3-(3,4-dimethoxyphenyl)-3,3a,4,6a-tetrahydro-1H-furo[3,4-c]furan-6-one.
What is the SMILES notation for (3R,3aS,6aS)-3-(3,4-dimethoxyphenyl)-3,3a,4,6a-tetrahydro-1H-furo[3,4-c]furan-6-one?
The canonical SMILES for (3R,3aS,6aS)-3-(3,4-dimethoxyphenyl)-3,3a,4,6a-tetrahydro-1H-furo[3,4-c]furan-6-one is COc1ccc([C@@H]2OC[C@H]3C(=O)OC[C@H]32)cc1OC.
What is the InChIKey of (3R,3aS,6aS)-3-(3,4-dimethoxyphenyl)-3,3a,4,6a-tetrahydro-1H-furo[3,4-c]furan-6-one?
The InChIKey is JQQXEGDTERJIIO-BREBYQMCSA-N. The full InChI is InChI=1S/C14H16O5/c1-16-11-4-3-8(5-12(11)17-2)13-9-6-19-14(15)10(9)7-18-13/h3-5,9-10,13H,6-7H2,1-2H3/t9-,10-,13+/m1/s1.
What are the key properties of (3R,3aS,6aS)-3-(3,4-dimethoxyphenyl)-3,3a,4,6a-tetrahydro-1H-furo[3,4-c]furan-6-one?
(3R,3aS,6aS)-3-(3,4-dimethoxyphenyl)-3,3a,4,6a-tetrahydro-1H-furo[3,4-c]furan-6-one has a molecular weight of 264.28 g/mol, XLogP of 1.56, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,6aS)-3-(3,4-dimethoxyphenyl)-3,3a,4,6a-tetrahydro-1H-furo[3,4-c]furan-6-one is sourced from PubChem (CID 162900839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).