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

C22H30O4 — CID 10043960

IUPAC3-[[(1R,2S,8aS)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]methyl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione
SMILESCOC1=CC(=O)C(O)=C(C[C@@]2(C)[C@@H]3CCCC(C)(C)C3=CC[C@@H]2C)C1=O
InChIInChI=1S/C22H30O4/c1-13-8-9-15-16(7-6-10-21(15,2)3)22(13,4)12-14-19(24)17(23)11-18(26-5)20(14)25/h9,11,13,16,24H,6-8,10,12H2,1-5H3/t13-,16+,22+/m0/s1
InChIKeyYXMANDRSLJYXOW-JWCWZOIMSA-N
MW358.48 g/mol
LogP4.67
Rot. Bonds3

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

3-[[(1R,2S,8aS)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]methyl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione (PubChem CID 10043960) has the molecular formula C22H30O4 and a molecular weight of 358.48 g/mol. Its IUPAC name is 3-[[(1R,2S,8aS)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]methyl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name3-[[(1R,2S,8aS)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]methyl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione
PubChem CID10043960
Molecular FormulaC22H30O4
Molecular Weight358.48 g/mol
Exact Mass358.21
IUPAC Name3-[[(1R,2S,8aS)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]methyl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione
SMILESCOC1=CC(=O)C(O)=C(C[C@@]2(C)[C@@H]3CCCC(C)(C)C3=CC[C@@H]2C)C1=O
InChIInChI=1S/C22H30O4/c1-13-8-9-15-16(7-6-10-21(15,2)3)22(13,4)12-14-19(24)17(23)11-18(26-5)20(14)25/h9,11,13,16,24H,6-8,10,12H2,1-5H3/t13-,16+,22+/m0/s1
InChIKeyYXMANDRSLJYXOW-JWCWZOIMSA-N
XLogP4.67
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 54.67
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,8aS)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]methyl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 3-[[(1R,2S,8aS)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]methyl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione (CID 10043960) is 3-[[(1R,2S,8aS)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]methyl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 3-[[(1R,2S,8aS)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]methyl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 3-[[(1R,2S,8aS)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]methyl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione is COC1=CC(=O)C(O)=C(C[C@@]2(C)[C@@H]3CCCC(C)(C)C3=CC[C@@H]2C)C1=O.
What is the InChIKey of 3-[[(1R,2S,8aS)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]methyl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione?
The InChIKey is YXMANDRSLJYXOW-JWCWZOIMSA-N. The full InChI is InChI=1S/C22H30O4/c1-13-8-9-15-16(7-6-10-21(15,2)3)22(13,4)12-14-19(24)17(23)11-18(26-5)20(14)25/h9,11,13,16,24H,6-8,10,12H2,1-5H3/t13-,16+,22+/m0/s1.
What are the key properties of 3-[[(1R,2S,8aS)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]methyl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione?
3-[[(1R,2S,8aS)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]methyl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione has a molecular weight of 358.48 g/mol, XLogP of 4.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R,2S,8aS)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]methyl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 10043960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).