3-[[(1R,2S,4aR,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-5-ethoxy-2-hydroxycyclohexa-2,5-diene-1,4-dione

C23H32O4 — CID 10451937

IUPAC3-[[(1R,2S,4aR,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-5-ethoxy-2-hydroxycyclohexa-2,5-diene-1,4-dione
SMILESCCOC1=CC(=O)C(O)=C(C[C@]2(C)[C@@H](C)CC[C@@]3(C)C(C)=CCC[C@@H]23)C1=O
InChIInChI=1S/C23H32O4/c1-6-27-18-12-17(24)20(25)16(21(18)26)13-23(5)15(3)10-11-22(4)14(2)8-7-9-19(22)23/h8,12,15,19,25H,6-7,9-11,13H2,1-5H3/t15-,19+,22-,23+/m0/s1
InChIKeyQRNQIPWSGCHABE-KNSMUJDWSA-N
MW372.51 g/mol
LogP5.06
Rot. Bonds4

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

3-[[(1R,2S,4aR,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-5-ethoxy-2-hydroxycyclohexa-2,5-diene-1,4-dione (PubChem CID 10451937) has the molecular formula C23H32O4 and a molecular weight of 372.51 g/mol. Its IUPAC name is 3-[[(1R,2S,4aR,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-5-ethoxy-2-hydroxycyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name3-[[(1R,2S,4aR,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-5-ethoxy-2-hydroxycyclohexa-2,5-diene-1,4-dione
PubChem CID10451937
Molecular FormulaC23H32O4
Molecular Weight372.51 g/mol
Exact Mass372.23
IUPAC Name3-[[(1R,2S,4aR,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-5-ethoxy-2-hydroxycyclohexa-2,5-diene-1,4-dione
SMILESCCOC1=CC(=O)C(O)=C(C[C@]2(C)[C@@H](C)CC[C@@]3(C)C(C)=CCC[C@@H]23)C1=O
InChIInChI=1S/C23H32O4/c1-6-27-18-12-17(24)20(25)16(21(18)26)13-23(5)15(3)10-11-22(4)14(2)8-7-9-19(22)23/h8,12,15,19,25H,6-7,9-11,13H2,1-5H3/t15-,19+,22-,23+/m0/s1
InChIKeyQRNQIPWSGCHABE-KNSMUJDWSA-N
XLogP5.06
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.51
LogP ≤ 55.06
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,4aR,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-5-ethoxy-2-hydroxycyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 3-[[(1R,2S,4aR,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-5-ethoxy-2-hydroxycyclohexa-2,5-diene-1,4-dione (CID 10451937) is 3-[[(1R,2S,4aR,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-5-ethoxy-2-hydroxycyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 3-[[(1R,2S,4aR,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-5-ethoxy-2-hydroxycyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 3-[[(1R,2S,4aR,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-5-ethoxy-2-hydroxycyclohexa-2,5-diene-1,4-dione is CCOC1=CC(=O)C(O)=C(C[C@]2(C)[C@@H](C)CC[C@@]3(C)C(C)=CCC[C@@H]23)C1=O.
What is the InChIKey of 3-[[(1R,2S,4aR,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-5-ethoxy-2-hydroxycyclohexa-2,5-diene-1,4-dione?
The InChIKey is QRNQIPWSGCHABE-KNSMUJDWSA-N. The full InChI is InChI=1S/C23H32O4/c1-6-27-18-12-17(24)20(25)16(21(18)26)13-23(5)15(3)10-11-22(4)14(2)8-7-9-19(22)23/h8,12,15,19,25H,6-7,9-11,13H2,1-5H3/t15-,19+,22-,23+/m0/s1.
What are the key properties of 3-[[(1R,2S,4aR,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-5-ethoxy-2-hydroxycyclohexa-2,5-diene-1,4-dione?
3-[[(1R,2S,4aR,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-5-ethoxy-2-hydroxycyclohexa-2,5-diene-1,4-dione has a molecular weight of 372.51 g/mol, XLogP of 5.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R,2S,4aR,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-5-ethoxy-2-hydroxycyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 10451937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).