(6S,7S)-5-(4-hydroxy-3-methoxyphenyl)-6,7-bis(hydroxymethyl)-3-methyl-5,6,7,8-tetrahydronaphthalen-2-ol

C20H24O5 — CID 129175910

IUPAC(6S,7S)-5-(4-hydroxy-3-methoxyphenyl)-6,7-bis(hydroxymethyl)-3-methyl-5,6,7,8-tetrahydronaphthalen-2-ol
SMILESCOc1cc(C2c3cc(C)c(O)cc3C[C@H](CO)[C@H]2CO)ccc1O
InChIInChI=1S/C20H24O5/c1-11-5-15-13(7-18(11)24)6-14(9-21)16(10-22)20(15)12-3-4-17(23)19(8-12)25-2/h3-5,7-8,14,16,20-24H,6,9-10H2,1-2H3/t14-,16-,20?/m1/s1
InChIKeyWITLFVTUDMJEIV-BISUUYRGSA-N
MW344.41 g/mol
LogP2.32
Rot. Bonds4

About (6S,7S)-5-(4-hydroxy-3-methoxyphenyl)-6,7-bis(hydroxymethyl)-3-methyl-5,6,7,8-tetrahydronaphthalen-2-ol

(6S,7S)-5-(4-hydroxy-3-methoxyphenyl)-6,7-bis(hydroxymethyl)-3-methyl-5,6,7,8-tetrahydronaphthalen-2-ol (PubChem CID 129175910) has the molecular formula C20H24O5 and a molecular weight of 344.41 g/mol. Its IUPAC name is (6S,7S)-5-(4-hydroxy-3-methoxyphenyl)-6,7-bis(hydroxymethyl)-3-methyl-5,6,7,8-tetrahydronaphthalen-2-ol.

Molecular Properties

Compound Name(6S,7S)-5-(4-hydroxy-3-methoxyphenyl)-6,7-bis(hydroxymethyl)-3-methyl-5,6,7,8-tetrahydronaphthalen-2-ol
PubChem CID129175910
Molecular FormulaC20H24O5
Molecular Weight344.41 g/mol
Exact Mass344.16
IUPAC Name(6S,7S)-5-(4-hydroxy-3-methoxyphenyl)-6,7-bis(hydroxymethyl)-3-methyl-5,6,7,8-tetrahydronaphthalen-2-ol
SMILESCOc1cc(C2c3cc(C)c(O)cc3C[C@H](CO)[C@H]2CO)ccc1O
InChIInChI=1S/C20H24O5/c1-11-5-15-13(7-18(11)24)6-14(9-21)16(10-22)20(15)12-3-4-17(23)19(8-12)25-2/h3-5,7-8,14,16,20-24H,6,9-10H2,1-2H3/t14-,16-,20?/m1/s1
InChIKeyWITLFVTUDMJEIV-BISUUYRGSA-N
XLogP2.32
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 52.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6S,7S)-5-(4-hydroxy-3-methoxyphenyl)-6,7-bis(hydroxymethyl)-3-methyl-5,6,7,8-tetrahydronaphthalen-2-ol?
The IUPAC name of (6S,7S)-5-(4-hydroxy-3-methoxyphenyl)-6,7-bis(hydroxymethyl)-3-methyl-5,6,7,8-tetrahydronaphthalen-2-ol (CID 129175910) is (6S,7S)-5-(4-hydroxy-3-methoxyphenyl)-6,7-bis(hydroxymethyl)-3-methyl-5,6,7,8-tetrahydronaphthalen-2-ol.
What is the SMILES notation for (6S,7S)-5-(4-hydroxy-3-methoxyphenyl)-6,7-bis(hydroxymethyl)-3-methyl-5,6,7,8-tetrahydronaphthalen-2-ol?
The canonical SMILES for (6S,7S)-5-(4-hydroxy-3-methoxyphenyl)-6,7-bis(hydroxymethyl)-3-methyl-5,6,7,8-tetrahydronaphthalen-2-ol is COc1cc(C2c3cc(C)c(O)cc3C[C@H](CO)[C@H]2CO)ccc1O.
What is the InChIKey of (6S,7S)-5-(4-hydroxy-3-methoxyphenyl)-6,7-bis(hydroxymethyl)-3-methyl-5,6,7,8-tetrahydronaphthalen-2-ol?
The InChIKey is WITLFVTUDMJEIV-BISUUYRGSA-N. The full InChI is InChI=1S/C20H24O5/c1-11-5-15-13(7-18(11)24)6-14(9-21)16(10-22)20(15)12-3-4-17(23)19(8-12)25-2/h3-5,7-8,14,16,20-24H,6,9-10H2,1-2H3/t14-,16-,20?/m1/s1.
What are the key properties of (6S,7S)-5-(4-hydroxy-3-methoxyphenyl)-6,7-bis(hydroxymethyl)-3-methyl-5,6,7,8-tetrahydronaphthalen-2-ol?
(6S,7S)-5-(4-hydroxy-3-methoxyphenyl)-6,7-bis(hydroxymethyl)-3-methyl-5,6,7,8-tetrahydronaphthalen-2-ol has a molecular weight of 344.41 g/mol, XLogP of 2.32, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7S)-5-(4-hydroxy-3-methoxyphenyl)-6,7-bis(hydroxymethyl)-3-methyl-5,6,7,8-tetrahydronaphthalen-2-ol is sourced from PubChem (CID 129175910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).