[(1R,2S,3S)-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methyl hydrogen sulfate

C22H28O11S — CID 10075429

IUPAC[(1R,2S,3S)-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methyl hydrogen sulfate
SMILESCOc1cc([C@@H]2c3c(cc(OC)c(O)c3OC)C[C@H](CO)[C@H]2COS(=O)(=O)O)cc(OC)c1O
InChIInChI=1S/C22H28O11S/c1-29-15-7-12(8-16(30-2)20(15)24)18-14(10-33-34(26,27)28)13(9-23)5-11-6-17(31-3)21(25)22(32-4)19(11)18/h6-8,13-14,18,23-25H,5,9-10H2,1-4H3,(H,26,27,28)/t13-,14-,18+/m1/s1
InChIKeyRRBNWWDPKOJFOA-LBTNJELSSA-N
MW500.52 g/mol
LogP1.86
Rot. Bonds9

About [(1R,2S,3S)-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methyl hydrogen sulfate

[(1R,2S,3S)-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methyl hydrogen sulfate (PubChem CID 10075429) has the molecular formula C22H28O11S and a molecular weight of 500.52 g/mol. Its IUPAC name is [(1R,2S,3S)-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methyl hydrogen sulfate.

Molecular Properties

Compound Name[(1R,2S,3S)-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methyl hydrogen sulfate
PubChem CID10075429
Molecular FormulaC22H28O11S
Molecular Weight500.52 g/mol
Exact Mass500.14
IUPAC Name[(1R,2S,3S)-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methyl hydrogen sulfate
SMILESCOc1cc([C@@H]2c3c(cc(OC)c(O)c3OC)C[C@H](CO)[C@H]2COS(=O)(=O)O)cc(OC)c1O
InChIInChI=1S/C22H28O11S/c1-29-15-7-12(8-16(30-2)20(15)24)18-14(10-33-34(26,27)28)13(9-23)5-11-6-17(31-3)21(25)22(32-4)19(11)18/h6-8,13-14,18,23-25H,5,9-10H2,1-4H3,(H,26,27,28)/t13-,14-,18+/m1/s1
InChIKeyRRBNWWDPKOJFOA-LBTNJELSSA-N
XLogP1.86
TPSA161.21 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.52
LogP ≤ 51.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3S)-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methyl hydrogen sulfate?
The IUPAC name of [(1R,2S,3S)-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methyl hydrogen sulfate (CID 10075429) is [(1R,2S,3S)-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methyl hydrogen sulfate.
What is the SMILES notation for [(1R,2S,3S)-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methyl hydrogen sulfate?
The canonical SMILES for [(1R,2S,3S)-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methyl hydrogen sulfate is COc1cc([C@@H]2c3c(cc(OC)c(O)c3OC)C[C@H](CO)[C@H]2COS(=O)(=O)O)cc(OC)c1O.
What is the InChIKey of [(1R,2S,3S)-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methyl hydrogen sulfate?
The InChIKey is RRBNWWDPKOJFOA-LBTNJELSSA-N. The full InChI is InChI=1S/C22H28O11S/c1-29-15-7-12(8-16(30-2)20(15)24)18-14(10-33-34(26,27)28)13(9-23)5-11-6-17(31-3)21(25)22(32-4)19(11)18/h6-8,13-14,18,23-25H,5,9-10H2,1-4H3,(H,26,27,28)/t13-,14-,18+/m1/s1.
What are the key properties of [(1R,2S,3S)-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methyl hydrogen sulfate?
[(1R,2S,3S)-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methyl hydrogen sulfate has a molecular weight of 500.52 g/mol, XLogP of 1.86, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3S)-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methyl hydrogen sulfate is sourced from PubChem (CID 10075429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).