3-[5-hydroxy-3,4-dimethoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-6-(7-methoxy-1,3-benzodioxol-5-yl)-3,3a,6,6a-tetrahydro-1H-furo[3,4-c]furan-4-one

C28H32O15 — CID 132519631

IUPAC3-[5-hydroxy-3,4-dimethoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-6-(7-methoxy-1,3-benzodioxol-5-yl)-3,3a,6,6a-tetrahydro-1H-furo[3,4-c]furan-4-one
SMILESCOc1cc(C2OC(=O)C3C(c4cc(O)c(OC)c(OC)c4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)OCC23)cc2c1OCO2
InChIInChI=1S/C28H32O15/c1-35-14-4-10(5-15-25(14)40-9-39-15)21-12-8-38-22(17(12)27(34)42-21)11-6-13(30)24(36-2)26(37-3)23(11)43-28-20(33)19(32)18(31)16(7-29)41-28/h4-6,12,16-22,28-33H,7-9H2,1-3H3/t12?,16-,17?,18-,19+,20-,21?,22?,28+/m1/s1
InChIKeyVFUJZOOXGULMOE-DAVXTEIZSA-N
MW608.55 g/mol
LogP-0.07
Rot. Bonds8

About 3-[5-hydroxy-3,4-dimethoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-6-(7-methoxy-1,3-benzodioxol-5-yl)-3,3a,6,6a-tetrahydro-1H-furo[3,4-c]furan-4-one

3-[5-hydroxy-3,4-dimethoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-6-(7-methoxy-1,3-benzodioxol-5-yl)-3,3a,6,6a-tetrahydro-1H-furo[3,4-c]furan-4-one (PubChem CID 132519631) has the molecular formula C28H32O15 and a molecular weight of 608.55 g/mol. Its IUPAC name is 3-[5-hydroxy-3,4-dimethoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-6-(7-methoxy-1,3-benzodioxol-5-yl)-3,3a,6,6a-tetrahydro-1H-furo[3,4-c]furan-4-one.

Molecular Properties

Compound Name3-[5-hydroxy-3,4-dimethoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-6-(7-methoxy-1,3-benzodioxol-5-yl)-3,3a,6,6a-tetrahydro-1H-furo[3,4-c]furan-4-one
PubChem CID132519631
Molecular FormulaC28H32O15
Molecular Weight608.55 g/mol
Exact Mass608.17
IUPAC Name3-[5-hydroxy-3,4-dimethoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-6-(7-methoxy-1,3-benzodioxol-5-yl)-3,3a,6,6a-tetrahydro-1H-furo[3,4-c]furan-4-one
SMILESCOc1cc(C2OC(=O)C3C(c4cc(O)c(OC)c(OC)c4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)OCC23)cc2c1OCO2
InChIInChI=1S/C28H32O15/c1-35-14-4-10(5-15-25(14)40-9-39-15)21-12-8-38-22(17(12)27(34)42-21)11-6-13(30)24(36-2)26(37-3)23(11)43-28-20(33)19(32)18(31)16(7-29)41-28/h4-6,12,16-22,28-33H,7-9H2,1-3H3/t12?,16-,17?,18-,19+,20-,21?,22?,28+/m1/s1
InChIKeyVFUJZOOXGULMOE-DAVXTEIZSA-N
XLogP-0.07
TPSA201.29 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.55
LogP ≤ 5-0.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Analyze 3-[5-hydroxy-3,4-dimethoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-6-(7-methoxy-1,3-benzodioxol-5-yl)-3,3a,6,6a-tetrahydro-1H-furo[3,4-c]furan-4-one with MolForge

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Related Compounds

(2S,3R,4S,5S,6R)-2-[5-[(3R,3aS,6R,6aS)-3-(5-hydroxy-2,3,4-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,3,4-trimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 132566270
(2R,3R,4S,5S,6R)-2-[4-[(3R,3aS,6S,6aR)-3-(3,4,5-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162974604
(2R,3R,4S,5S,6R)-2-[4-[(3S,3aR,6S,6aR)-3-(3,4,5-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162974606
(2R,3R,4S,5S)-2-[4-[6-[3,5-dimethoxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 118968565
(2S,3S,4R,5S,6R)-2-[4-[6-[3,5-dimethoxy-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 57498512
(2S,3R,4S,5R,6R)-2-[4-[(3R,3aS,6R,6aS)-6-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11972364
(2R,3R,4S,5S,6R)-2-[4-[(3R,3aR,6R,6aR)-6-[3,5-dimethoxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 124708428
2-[4-[(3S,3aR,6aR)-3-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 45027870
(2S,3R,4S,5S,6R)-2-[2,3-dimethoxy-5-[2-(7-methoxy-1,3-benzodioxol-5-yl)ethyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 172871480
(5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
CID 124903538
(5aR,8aR,9S)-9-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
CID 162913659
2-[[6-[4-[6-[3,5-dimethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-hydroxy-6-methoxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162860799

Frequently Asked Questions

What is the IUPAC name of 3-[5-hydroxy-3,4-dimethoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-6-(7-methoxy-1,3-benzodioxol-5-yl)-3,3a,6,6a-tetrahydro-1H-furo[3,4-c]furan-4-one?
The IUPAC name of 3-[5-hydroxy-3,4-dimethoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-6-(7-methoxy-1,3-benzodioxol-5-yl)-3,3a,6,6a-tetrahydro-1H-furo[3,4-c]furan-4-one (CID 132519631) is 3-[5-hydroxy-3,4-dimethoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-6-(7-methoxy-1,3-benzodioxol-5-yl)-3,3a,6,6a-tetrahydro-1H-furo[3,4-c]furan-4-one.
What is the SMILES notation for 3-[5-hydroxy-3,4-dimethoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-6-(7-methoxy-1,3-benzodioxol-5-yl)-3,3a,6,6a-tetrahydro-1H-furo[3,4-c]furan-4-one?
The canonical SMILES for 3-[5-hydroxy-3,4-dimethoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-6-(7-methoxy-1,3-benzodioxol-5-yl)-3,3a,6,6a-tetrahydro-1H-furo[3,4-c]furan-4-one is COc1cc(C2OC(=O)C3C(c4cc(O)c(OC)c(OC)c4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)OCC23)cc2c1OCO2.
What is the InChIKey of 3-[5-hydroxy-3,4-dimethoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-6-(7-methoxy-1,3-benzodioxol-5-yl)-3,3a,6,6a-tetrahydro-1H-furo[3,4-c]furan-4-one?
The InChIKey is VFUJZOOXGULMOE-DAVXTEIZSA-N. The full InChI is InChI=1S/C28H32O15/c1-35-14-4-10(5-15-25(14)40-9-39-15)21-12-8-38-22(17(12)27(34)42-21)11-6-13(30)24(36-2)26(37-3)23(11)43-28-20(33)19(32)18(31)16(7-29)41-28/h4-6,12,16-22,28-33H,7-9H2,1-3H3/t12?,16-,17?,18-,19+,20-,21?,22?,28+/m1/s1.
What are the key properties of 3-[5-hydroxy-3,4-dimethoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-6-(7-methoxy-1,3-benzodioxol-5-yl)-3,3a,6,6a-tetrahydro-1H-furo[3,4-c]furan-4-one?
3-[5-hydroxy-3,4-dimethoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-6-(7-methoxy-1,3-benzodioxol-5-yl)-3,3a,6,6a-tetrahydro-1H-furo[3,4-c]furan-4-one has a molecular weight of 608.55 g/mol, XLogP of -0.07, 8 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-hydroxy-3,4-dimethoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-6-(7-methoxy-1,3-benzodioxol-5-yl)-3,3a,6,6a-tetrahydro-1H-furo[3,4-c]furan-4-one is sourced from PubChem (CID 132519631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).