(2R,4aR,6S)-2-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-6-hydroxy-5,5-dimethyl-1,3,4,4a,6,7-hexahydronaphthalene-2-carboxylic acid

C21H26O6 — CID 146682400

IUPAC(2R,4aR,6S)-2-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-6-hydroxy-5,5-dimethyl-1,3,4,4a,6,7-hexahydronaphthalene-2-carboxylic acid
SMILESCC1(C)[C@@H]2CC[C@@](CC(=O)c3cc(O)ccc3O)(C(=O)O)CC2=CC[C@@H]1O
InChIInChI=1S/C21H26O6/c1-20(2)15-7-8-21(19(26)27,10-12(15)3-6-18(20)25)11-17(24)14-9-13(22)4-5-16(14)23/h3-5,9,15,18,22-23,25H,6-8,10-11H2,1-2H3,(H,26,27)/t15-,18+,21-/m1/s1
InChIKeyVRNLFGHQVVPEKR-FYINFDKHSA-N
MW374.43 g/mol
LogP3.26
Rot. Bonds4

About (2R,4aR,6S)-2-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-6-hydroxy-5,5-dimethyl-1,3,4,4a,6,7-hexahydronaphthalene-2-carboxylic acid

(2R,4aR,6S)-2-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-6-hydroxy-5,5-dimethyl-1,3,4,4a,6,7-hexahydronaphthalene-2-carboxylic acid (PubChem CID 146682400) has the molecular formula C21H26O6 and a molecular weight of 374.43 g/mol. Its IUPAC name is (2R,4aR,6S)-2-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-6-hydroxy-5,5-dimethyl-1,3,4,4a,6,7-hexahydronaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4aR,6S)-2-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-6-hydroxy-5,5-dimethyl-1,3,4,4a,6,7-hexahydronaphthalene-2-carboxylic acid
PubChem CID146682400
Molecular FormulaC21H26O6
Molecular Weight374.43 g/mol
Exact Mass374.17
IUPAC Name(2R,4aR,6S)-2-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-6-hydroxy-5,5-dimethyl-1,3,4,4a,6,7-hexahydronaphthalene-2-carboxylic acid
SMILESCC1(C)[C@@H]2CC[C@@](CC(=O)c3cc(O)ccc3O)(C(=O)O)CC2=CC[C@@H]1O
InChIInChI=1S/C21H26O6/c1-20(2)15-7-8-21(19(26)27,10-12(15)3-6-18(20)25)11-17(24)14-9-13(22)4-5-16(14)23/h3-5,9,15,18,22-23,25H,6-8,10-11H2,1-2H3,(H,26,27)/t15-,18+,21-/m1/s1
InChIKeyVRNLFGHQVVPEKR-FYINFDKHSA-N
XLogP3.26
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.43
LogP ≤ 53.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,4aR,6S)-2-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-6-hydroxy-5,5-dimethyl-1,3,4,4a,6,7-hexahydronaphthalene-2-carboxylic acid?
The IUPAC name of (2R,4aR,6S)-2-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-6-hydroxy-5,5-dimethyl-1,3,4,4a,6,7-hexahydronaphthalene-2-carboxylic acid (CID 146682400) is (2R,4aR,6S)-2-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-6-hydroxy-5,5-dimethyl-1,3,4,4a,6,7-hexahydronaphthalene-2-carboxylic acid.
What is the SMILES notation for (2R,4aR,6S)-2-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-6-hydroxy-5,5-dimethyl-1,3,4,4a,6,7-hexahydronaphthalene-2-carboxylic acid?
The canonical SMILES for (2R,4aR,6S)-2-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-6-hydroxy-5,5-dimethyl-1,3,4,4a,6,7-hexahydronaphthalene-2-carboxylic acid is CC1(C)[C@@H]2CC[C@@](CC(=O)c3cc(O)ccc3O)(C(=O)O)CC2=CC[C@@H]1O.
What is the InChIKey of (2R,4aR,6S)-2-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-6-hydroxy-5,5-dimethyl-1,3,4,4a,6,7-hexahydronaphthalene-2-carboxylic acid?
The InChIKey is VRNLFGHQVVPEKR-FYINFDKHSA-N. The full InChI is InChI=1S/C21H26O6/c1-20(2)15-7-8-21(19(26)27,10-12(15)3-6-18(20)25)11-17(24)14-9-13(22)4-5-16(14)23/h3-5,9,15,18,22-23,25H,6-8,10-11H2,1-2H3,(H,26,27)/t15-,18+,21-/m1/s1.
What are the key properties of (2R,4aR,6S)-2-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-6-hydroxy-5,5-dimethyl-1,3,4,4a,6,7-hexahydronaphthalene-2-carboxylic acid?
(2R,4aR,6S)-2-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-6-hydroxy-5,5-dimethyl-1,3,4,4a,6,7-hexahydronaphthalene-2-carboxylic acid has a molecular weight of 374.43 g/mol, XLogP of 3.26, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aR,6S)-2-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-6-hydroxy-5,5-dimethyl-1,3,4,4a,6,7-hexahydronaphthalene-2-carboxylic acid is sourced from PubChem (CID 146682400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).