(1S,2R)-1-[(1R)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-enyl]-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-ol

C21H24O5 — CID 162877590

IUPAC(1S,2R)-1-[(1R)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-enyl]-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-ol
SMILESCOc1cc2c(cc1OC)[C@H]([C@H](O)C=Cc1ccc(O)cc1)[C@H](O)CC2
InChIInChI=1S/C21H24O5/c1-25-19-11-14-6-10-18(24)21(16(14)12-20(19)26-2)17(23)9-5-13-3-7-15(22)8-4-13/h3-5,7-9,11-12,17-18,21-24H,6,10H2,1-2H3/t17-,18-,21-/m1/s1
InChIKeyKAYRJPGARKNUEX-DBXWQHBBSA-N
MW356.42 g/mol
LogP2.87
Rot. Bonds5

About (1S,2R)-1-[(1R)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-enyl]-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-ol

(1S,2R)-1-[(1R)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-enyl]-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-ol (PubChem CID 162877590) has the molecular formula C21H24O5 and a molecular weight of 356.42 g/mol. Its IUPAC name is (1S,2R)-1-[(1R)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-enyl]-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-ol.

Molecular Properties

Compound Name(1S,2R)-1-[(1R)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-enyl]-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-ol
PubChem CID162877590
Molecular FormulaC21H24O5
Molecular Weight356.42 g/mol
Exact Mass356.16
IUPAC Name(1S,2R)-1-[(1R)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-enyl]-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-ol
SMILESCOc1cc2c(cc1OC)[C@H]([C@H](O)C=Cc1ccc(O)cc1)[C@H](O)CC2
InChIInChI=1S/C21H24O5/c1-25-19-11-14-6-10-18(24)21(16(14)12-20(19)26-2)17(23)9-5-13-3-7-15(22)8-4-13/h3-5,7-9,11-12,17-18,21-24H,6,10H2,1-2H3/t17-,18-,21-/m1/s1
InChIKeyKAYRJPGARKNUEX-DBXWQHBBSA-N
XLogP2.87
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-[(1R)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-enyl]-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-ol?
The IUPAC name of (1S,2R)-1-[(1R)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-enyl]-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-ol (CID 162877590) is (1S,2R)-1-[(1R)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-enyl]-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-ol.
What is the SMILES notation for (1S,2R)-1-[(1R)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-enyl]-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-ol?
The canonical SMILES for (1S,2R)-1-[(1R)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-enyl]-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-ol is COc1cc2c(cc1OC)[C@H]([C@H](O)C=Cc1ccc(O)cc1)[C@H](O)CC2.
What is the InChIKey of (1S,2R)-1-[(1R)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-enyl]-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-ol?
The InChIKey is KAYRJPGARKNUEX-DBXWQHBBSA-N. The full InChI is InChI=1S/C21H24O5/c1-25-19-11-14-6-10-18(24)21(16(14)12-20(19)26-2)17(23)9-5-13-3-7-15(22)8-4-13/h3-5,7-9,11-12,17-18,21-24H,6,10H2,1-2H3/t17-,18-,21-/m1/s1.
What are the key properties of (1S,2R)-1-[(1R)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-enyl]-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-ol?
(1S,2R)-1-[(1R)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-enyl]-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-ol has a molecular weight of 356.42 g/mol, XLogP of 2.87, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-1-[(1R)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-enyl]-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-ol is sourced from PubChem (CID 162877590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).