2-[[(1S,2R,4aR,8aS)-1,2,4a,5-tetramethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]methyl]cyclohexa-2,5-diene-1,4-dione

C21H30O2 — CID 117072104

IUPAC2-[[(1S,2R,4aR,8aS)-1,2,4a,5-tetramethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]methyl]cyclohexa-2,5-diene-1,4-dione
SMILESCC1CCC[C@@H]2[C@@](C)(CC3=CC(=O)C=CC3=O)[C@H](C)CC[C@]12C
InChIInChI=1S/C21H30O2/c1-14-6-5-7-19-20(14,3)11-10-15(2)21(19,4)13-16-12-17(22)8-9-18(16)23/h8-9,12,14-15,19H,5-7,10-11,13H2,1-4H3/t14?,15-,19+,20-,21+/m1/s1
InChIKeyIJFSATZWWIXITP-PWWJGDSESA-N
MW314.47 g/mol
LogP4.89
Rot. Bonds2

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

2-[[(1S,2R,4aR,8aS)-1,2,4a,5-tetramethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]methyl]cyclohexa-2,5-diene-1,4-dione (PubChem CID 117072104) has the molecular formula C21H30O2 and a molecular weight of 314.47 g/mol. Its IUPAC name is 2-[[(1S,2R,4aR,8aS)-1,2,4a,5-tetramethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]methyl]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-[[(1S,2R,4aR,8aS)-1,2,4a,5-tetramethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]methyl]cyclohexa-2,5-diene-1,4-dione
PubChem CID117072104
Molecular FormulaC21H30O2
Molecular Weight314.47 g/mol
Exact Mass314.22
IUPAC Name2-[[(1S,2R,4aR,8aS)-1,2,4a,5-tetramethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]methyl]cyclohexa-2,5-diene-1,4-dione
SMILESCC1CCC[C@@H]2[C@@](C)(CC3=CC(=O)C=CC3=O)[C@H](C)CC[C@]12C
InChIInChI=1S/C21H30O2/c1-14-6-5-7-19-20(14,3)11-10-15(2)21(19,4)13-16-12-17(22)8-9-18(16)23/h8-9,12,14-15,19H,5-7,10-11,13H2,1-4H3/t14?,15-,19+,20-,21+/m1/s1
InChIKeyIJFSATZWWIXITP-PWWJGDSESA-N
XLogP4.89
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 54.89
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,2R,4aR,8aS)-1,2,4a,5-tetramethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]methyl]cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-[[(1S,2R,4aR,8aS)-1,2,4a,5-tetramethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]methyl]cyclohexa-2,5-diene-1,4-dione (CID 117072104) is 2-[[(1S,2R,4aR,8aS)-1,2,4a,5-tetramethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]methyl]cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-[[(1S,2R,4aR,8aS)-1,2,4a,5-tetramethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]methyl]cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-[[(1S,2R,4aR,8aS)-1,2,4a,5-tetramethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]methyl]cyclohexa-2,5-diene-1,4-dione is CC1CCC[C@@H]2[C@@](C)(CC3=CC(=O)C=CC3=O)[C@H](C)CC[C@]12C.
What is the InChIKey of 2-[[(1S,2R,4aR,8aS)-1,2,4a,5-tetramethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]methyl]cyclohexa-2,5-diene-1,4-dione?
The InChIKey is IJFSATZWWIXITP-PWWJGDSESA-N. The full InChI is InChI=1S/C21H30O2/c1-14-6-5-7-19-20(14,3)11-10-15(2)21(19,4)13-16-12-17(22)8-9-18(16)23/h8-9,12,14-15,19H,5-7,10-11,13H2,1-4H3/t14?,15-,19+,20-,21+/m1/s1.
What are the key properties of 2-[[(1S,2R,4aR,8aS)-1,2,4a,5-tetramethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]methyl]cyclohexa-2,5-diene-1,4-dione?
2-[[(1S,2R,4aR,8aS)-1,2,4a,5-tetramethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]methyl]cyclohexa-2,5-diene-1,4-dione has a molecular weight of 314.47 g/mol, XLogP of 4.89, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,2R,4aR,8aS)-1,2,4a,5-tetramethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]methyl]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 117072104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).