(5S,5aR,8aR,9R)-5-[[(2R,4aR,6R,8R,8aS)-8-(dimethylamino)-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one

C31H37NO11 — CID 10531618

IUPAC(5S,5aR,8aR,9R)-5-[[(2R,4aR,6R,8R,8aS)-8-(dimethylamino)-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
SMILESCOc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@H]3C[C@@H](N(C)C)[C@@H]5O[C@H](C)OC[C@H]5O3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
InChIInChI=1S/C31H37NO11/c1-14-37-12-24-30(41-14)19(32(2)3)10-25(42-24)43-29-17-9-21-20(39-13-40-21)8-16(17)26(27-18(29)11-38-31(27)34)15-6-22(35-4)28(33)23(7-15)36-5/h6-9,14,18-19,24-27,29-30,33H,10-13H2,1-5H3/t14-,18+,19-,24-,25+,26-,27+,29-,30+/m1/s1
InChIKeyLSQGPRDBDMICOH-OFTUUZCPSA-N
MW599.63 g/mol
LogP2.94
Rot. Bonds6

About (5S,5aR,8aR,9R)-5-[[(2R,4aR,6R,8R,8aS)-8-(dimethylamino)-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one

(5S,5aR,8aR,9R)-5-[[(2R,4aR,6R,8R,8aS)-8-(dimethylamino)-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one (PubChem CID 10531618) has the molecular formula C31H37NO11 and a molecular weight of 599.63 g/mol. Its IUPAC name is (5S,5aR,8aR,9R)-5-[[(2R,4aR,6R,8R,8aS)-8-(dimethylamino)-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one.

Molecular Properties

Compound Name(5S,5aR,8aR,9R)-5-[[(2R,4aR,6R,8R,8aS)-8-(dimethylamino)-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
PubChem CID10531618
Molecular FormulaC31H37NO11
Molecular Weight599.63 g/mol
Exact Mass599.24
IUPAC Name(5S,5aR,8aR,9R)-5-[[(2R,4aR,6R,8R,8aS)-8-(dimethylamino)-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
SMILESCOc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@H]3C[C@@H](N(C)C)[C@@H]5O[C@H](C)OC[C@H]5O3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
InChIInChI=1S/C31H37NO11/c1-14-37-12-24-30(41-14)19(32(2)3)10-25(42-24)43-29-17-9-21-20(39-13-40-21)8-16(17)26(27-18(29)11-38-31(27)34)15-6-22(35-4)28(33)23(7-15)36-5/h6-9,14,18-19,24-27,29-30,33H,10-13H2,1-5H3/t14-,18+,19-,24-,25+,26-,27+,29-,30+/m1/s1
InChIKeyLSQGPRDBDMICOH-OFTUUZCPSA-N
XLogP2.94
TPSA123.61 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.63
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze (5S,5aR,8aR,9R)-5-[[(2R,4aR,6R,8R,8aS)-8-(dimethylamino)-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S,5aR,8aR,9R)-5-[[(2R,4aR,6R,8R,8aS)-8-(dimethylamino)-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one?
The IUPAC name of (5S,5aR,8aR,9R)-5-[[(2R,4aR,6R,8R,8aS)-8-(dimethylamino)-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one (CID 10531618) is (5S,5aR,8aR,9R)-5-[[(2R,4aR,6R,8R,8aS)-8-(dimethylamino)-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one.
What is the SMILES notation for (5S,5aR,8aR,9R)-5-[[(2R,4aR,6R,8R,8aS)-8-(dimethylamino)-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one?
The canonical SMILES for (5S,5aR,8aR,9R)-5-[[(2R,4aR,6R,8R,8aS)-8-(dimethylamino)-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one is COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@H]3C[C@@H](N(C)C)[C@@H]5O[C@H](C)OC[C@H]5O3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O.
What is the InChIKey of (5S,5aR,8aR,9R)-5-[[(2R,4aR,6R,8R,8aS)-8-(dimethylamino)-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one?
The InChIKey is LSQGPRDBDMICOH-OFTUUZCPSA-N. The full InChI is InChI=1S/C31H37NO11/c1-14-37-12-24-30(41-14)19(32(2)3)10-25(42-24)43-29-17-9-21-20(39-13-40-21)8-16(17)26(27-18(29)11-38-31(27)34)15-6-22(35-4)28(33)23(7-15)36-5/h6-9,14,18-19,24-27,29-30,33H,10-13H2,1-5H3/t14-,18+,19-,24-,25+,26-,27+,29-,30+/m1/s1.
What are the key properties of (5S,5aR,8aR,9R)-5-[[(2R,4aR,6R,8R,8aS)-8-(dimethylamino)-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one?
(5S,5aR,8aR,9R)-5-[[(2R,4aR,6R,8R,8aS)-8-(dimethylamino)-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one has a molecular weight of 599.63 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,5aR,8aR,9R)-5-[[(2R,4aR,6R,8R,8aS)-8-(dimethylamino)-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one is sourced from PubChem (CID 10531618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).