(5aS,9aR,10S)-10-(3,4,5-trimethoxyphenyl)-6,7,8,9,9a,10-hexahydro-[1,3]dioxolo[4,5-b]xanthen-5a-ol

C23H26O7 — CID 11924116

IUPAC(5aS,9aR,10S)-10-(3,4,5-trimethoxyphenyl)-6,7,8,9,9a,10-hexahydro-[1,3]dioxolo[4,5-b]xanthen-5a-ol
SMILESCOc1cc([C@H]2c3cc4c(cc3O[C@@]3(O)CCCC[C@H]23)OCO4)cc(OC)c1OC
InChIInChI=1S/C23H26O7/c1-25-19-8-13(9-20(26-2)22(19)27-3)21-14-10-17-18(29-12-28-17)11-16(14)30-23(24)7-5-4-6-15(21)23/h8-11,15,21,24H,4-7,12H2,1-3H3/t15-,21+,23+/m1/s1
InChIKeyJSXFDFZXOXEPLF-XFEVJDRUSA-N
MW414.45 g/mol
LogP3.84
Rot. Bonds4

About (5aS,9aR,10S)-10-(3,4,5-trimethoxyphenyl)-6,7,8,9,9a,10-hexahydro-[1,3]dioxolo[4,5-b]xanthen-5a-ol

(5aS,9aR,10S)-10-(3,4,5-trimethoxyphenyl)-6,7,8,9,9a,10-hexahydro-[1,3]dioxolo[4,5-b]xanthen-5a-ol (PubChem CID 11924116) has the molecular formula C23H26O7 and a molecular weight of 414.45 g/mol. Its IUPAC name is (5aS,9aR,10S)-10-(3,4,5-trimethoxyphenyl)-6,7,8,9,9a,10-hexahydro-[1,3]dioxolo[4,5-b]xanthen-5a-ol.

Molecular Properties

Compound Name(5aS,9aR,10S)-10-(3,4,5-trimethoxyphenyl)-6,7,8,9,9a,10-hexahydro-[1,3]dioxolo[4,5-b]xanthen-5a-ol
PubChem CID11924116
Molecular FormulaC23H26O7
Molecular Weight414.45 g/mol
Exact Mass414.17
IUPAC Name(5aS,9aR,10S)-10-(3,4,5-trimethoxyphenyl)-6,7,8,9,9a,10-hexahydro-[1,3]dioxolo[4,5-b]xanthen-5a-ol
SMILESCOc1cc([C@H]2c3cc4c(cc3O[C@@]3(O)CCCC[C@H]23)OCO4)cc(OC)c1OC
InChIInChI=1S/C23H26O7/c1-25-19-8-13(9-20(26-2)22(19)27-3)21-14-10-17-18(29-12-28-17)11-16(14)30-23(24)7-5-4-6-15(21)23/h8-11,15,21,24H,4-7,12H2,1-3H3/t15-,21+,23+/m1/s1
InChIKeyJSXFDFZXOXEPLF-XFEVJDRUSA-N
XLogP3.84
TPSA75.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.45
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (5aS,9aR,10S)-10-(3,4,5-trimethoxyphenyl)-6,7,8,9,9a,10-hexahydro-[1,3]dioxolo[4,5-b]xanthen-5a-ol with MolForge

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Related Compounds

(3S,7R,8R)-8-(3,4,5-trimethoxyphenyl)-2,12,14-trioxatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),9,11(15)-trien-3-ol
CID 11894211
(6S,7R,8S)-7-methyl-8-(3,4,5-trimethoxyphenyl)-7,8-dihydro-6H-[1,3]dioxolo[4,5-g]chromen-6-ol
CID 11909210
(6S,7S,8S)-7-methyl-8-(3,4,5-trimethoxyphenyl)-7,8-dihydro-6H-[1,3]dioxolo[4,5-g]chromen-6-ol
CID 11909232
8-hydroxy-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carboxylic acid
CID 14072855
4-[(6S,7R,8S)-7-methyl-8-(3,4,5-trimethoxyphenyl)-7,8-dihydro-6H-[1,3]dioxolo[4,5-g]chromen-6-yl]morpholine
CID 92852148
2-[[(6S,7S,8S)-7-methyl-8-(3,4,5-trimethoxyphenyl)-7,8-dihydro-6H-[1,3]dioxolo[4,5-g]chromen-6-yl]amino]ethanol
CID 95907665
(5R,6S,7R,8R)-6,7-bis(hydroxymethyl)-8-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-5-ol
CID 10549937
(5R,6S,7S,8R)-8-hydroxy-7-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carboxylic acid
CID 25022072
(5R,7R,8R)-8-hydroxy-7-(methoxymethyl)-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carbaldehyde
CID 126603546
(7S,8S)-6-methylidene-5-oxo-8-(3,4,5-trimethoxyphenyl)-7,8-dihydrobenzo[f][1,3]benzodioxole-7-carboxylic acid
CID 90662413
(6S,7S,8S)-6,7-dimethyl-8-(2,3,4-trimethoxyphenyl)-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-6-ol
CID 153315870
(5R)-5-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
CID 70963379

Frequently Asked Questions

What is the IUPAC name of (5aS,9aR,10S)-10-(3,4,5-trimethoxyphenyl)-6,7,8,9,9a,10-hexahydro-[1,3]dioxolo[4,5-b]xanthen-5a-ol?
The IUPAC name of (5aS,9aR,10S)-10-(3,4,5-trimethoxyphenyl)-6,7,8,9,9a,10-hexahydro-[1,3]dioxolo[4,5-b]xanthen-5a-ol (CID 11924116) is (5aS,9aR,10S)-10-(3,4,5-trimethoxyphenyl)-6,7,8,9,9a,10-hexahydro-[1,3]dioxolo[4,5-b]xanthen-5a-ol.
What is the SMILES notation for (5aS,9aR,10S)-10-(3,4,5-trimethoxyphenyl)-6,7,8,9,9a,10-hexahydro-[1,3]dioxolo[4,5-b]xanthen-5a-ol?
The canonical SMILES for (5aS,9aR,10S)-10-(3,4,5-trimethoxyphenyl)-6,7,8,9,9a,10-hexahydro-[1,3]dioxolo[4,5-b]xanthen-5a-ol is COc1cc([C@H]2c3cc4c(cc3O[C@@]3(O)CCCC[C@H]23)OCO4)cc(OC)c1OC.
What is the InChIKey of (5aS,9aR,10S)-10-(3,4,5-trimethoxyphenyl)-6,7,8,9,9a,10-hexahydro-[1,3]dioxolo[4,5-b]xanthen-5a-ol?
The InChIKey is JSXFDFZXOXEPLF-XFEVJDRUSA-N. The full InChI is InChI=1S/C23H26O7/c1-25-19-8-13(9-20(26-2)22(19)27-3)21-14-10-17-18(29-12-28-17)11-16(14)30-23(24)7-5-4-6-15(21)23/h8-11,15,21,24H,4-7,12H2,1-3H3/t15-,21+,23+/m1/s1.
What are the key properties of (5aS,9aR,10S)-10-(3,4,5-trimethoxyphenyl)-6,7,8,9,9a,10-hexahydro-[1,3]dioxolo[4,5-b]xanthen-5a-ol?
(5aS,9aR,10S)-10-(3,4,5-trimethoxyphenyl)-6,7,8,9,9a,10-hexahydro-[1,3]dioxolo[4,5-b]xanthen-5a-ol has a molecular weight of 414.45 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,9aR,10S)-10-(3,4,5-trimethoxyphenyl)-6,7,8,9,9a,10-hexahydro-[1,3]dioxolo[4,5-b]xanthen-5a-ol is sourced from PubChem (CID 11924116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).