3-[(1R,2S,8aR)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione

C21H28O4 — CID 138964731

IUPAC3-[(1R,2S,8aR)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione
SMILESCOC1=CC(=O)C(O)=C([C@@]2(C)[C@@H]3CCCC(C)(C)C3=CC[C@@H]2C)C1=O
InChIInChI=1S/C21H28O4/c1-12-8-9-13-14(7-6-10-20(13,2)3)21(12,4)17-18(23)15(22)11-16(25-5)19(17)24/h9,11-12,14,23H,6-8,10H2,1-5H3/t12-,14+,21+/m0/s1
InChIKeyHAJCHAWDAJNJIL-DEOKDLAOSA-N
MW344.45 g/mol
LogP4.28
Rot. Bonds2

About 3-[(1R,2S,8aR)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione

3-[(1R,2S,8aR)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione (PubChem CID 138964731) has the molecular formula C21H28O4 and a molecular weight of 344.45 g/mol. Its IUPAC name is 3-[(1R,2S,8aR)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name3-[(1R,2S,8aR)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione
PubChem CID138964731
Molecular FormulaC21H28O4
Molecular Weight344.45 g/mol
Exact Mass344.20
IUPAC Name3-[(1R,2S,8aR)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione
SMILESCOC1=CC(=O)C(O)=C([C@@]2(C)[C@@H]3CCCC(C)(C)C3=CC[C@@H]2C)C1=O
InChIInChI=1S/C21H28O4/c1-12-8-9-13-14(7-6-10-20(13,2)3)21(12,4)17-18(23)15(22)11-16(25-5)19(17)24/h9,11-12,14,23H,6-8,10H2,1-5H3/t12-,14+,21+/m0/s1
InChIKeyHAJCHAWDAJNJIL-DEOKDLAOSA-N
XLogP4.28
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R,2S,8aR)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 3-[(1R,2S,8aR)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione (CID 138964731) is 3-[(1R,2S,8aR)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 3-[(1R,2S,8aR)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 3-[(1R,2S,8aR)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione is COC1=CC(=O)C(O)=C([C@@]2(C)[C@@H]3CCCC(C)(C)C3=CC[C@@H]2C)C1=O.
What is the InChIKey of 3-[(1R,2S,8aR)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione?
The InChIKey is HAJCHAWDAJNJIL-DEOKDLAOSA-N. The full InChI is InChI=1S/C21H28O4/c1-12-8-9-13-14(7-6-10-20(13,2)3)21(12,4)17-18(23)15(22)11-16(25-5)19(17)24/h9,11-12,14,23H,6-8,10H2,1-5H3/t12-,14+,21+/m0/s1.
What are the key properties of 3-[(1R,2S,8aR)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione?
3-[(1R,2S,8aR)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione has a molecular weight of 344.45 g/mol, XLogP of 4.28, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,2S,8aR)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 138964731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).