2-[[(1R,4aR,8aR)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]cyclohexa-2,5-diene-1,4-dione

C21H28O2 — CID 11220690

IUPAC2-[[(1R,4aR,8aR)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]cyclohexa-2,5-diene-1,4-dione
SMILESCC1=CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1CC1=CC(=O)C=CC1=O
InChIInChI=1S/C21H28O2/c1-14-6-9-19-20(2,3)10-5-11-21(19,4)17(14)13-15-12-16(22)7-8-18(15)23/h6-8,12,17,19H,5,9-11,13H2,1-4H3/t17-,19-,21+/m1/s1
InChIKeyYXWACNOEJIDFIN-QFUCXCTJSA-N
MW312.45 g/mol
LogP4.81
Rot. Bonds2

About 2-[[(1R,4aR,8aR)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]cyclohexa-2,5-diene-1,4-dione

2-[[(1R,4aR,8aR)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]cyclohexa-2,5-diene-1,4-dione (PubChem CID 11220690) has the molecular formula C21H28O2 and a molecular weight of 312.45 g/mol. Its IUPAC name is 2-[[(1R,4aR,8aR)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-[[(1R,4aR,8aR)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]cyclohexa-2,5-diene-1,4-dione
PubChem CID11220690
Molecular FormulaC21H28O2
Molecular Weight312.45 g/mol
Exact Mass312.21
IUPAC Name2-[[(1R,4aR,8aR)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]cyclohexa-2,5-diene-1,4-dione
SMILESCC1=CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1CC1=CC(=O)C=CC1=O
InChIInChI=1S/C21H28O2/c1-14-6-9-19-20(2,3)10-5-11-21(19,4)17(14)13-15-12-16(22)7-8-18(15)23/h6-8,12,17,19H,5,9-11,13H2,1-4H3/t17-,19-,21+/m1/s1
InChIKeyYXWACNOEJIDFIN-QFUCXCTJSA-N
XLogP4.81
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-[[(1R,4aR,8aR)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-[[(1R,4aR,8aR)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]cyclohexa-2,5-diene-1,4-dione (CID 11220690) is 2-[[(1R,4aR,8aR)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-[[(1R,4aR,8aR)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-[[(1R,4aR,8aR)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]cyclohexa-2,5-diene-1,4-dione is CC1=CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1CC1=CC(=O)C=CC1=O.
What is the InChIKey of 2-[[(1R,4aR,8aR)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]cyclohexa-2,5-diene-1,4-dione?
The InChIKey is YXWACNOEJIDFIN-QFUCXCTJSA-N. The full InChI is InChI=1S/C21H28O2/c1-14-6-9-19-20(2,3)10-5-11-21(19,4)17(14)13-15-12-16(22)7-8-18(15)23/h6-8,12,17,19H,5,9-11,13H2,1-4H3/t17-,19-,21+/m1/s1.
What are the key properties of 2-[[(1R,4aR,8aR)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]cyclohexa-2,5-diene-1,4-dione?
2-[[(1R,4aR,8aR)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]cyclohexa-2,5-diene-1,4-dione has a molecular weight of 312.45 g/mol, XLogP of 4.81, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,4aR,8aR)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 11220690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).