2-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-5-methoxy-3-pyridin-2-ylsulfanylcyclohexa-2,5-diene-1,4-dione

C27H33NO3S — CID 101214911

IUPAC2-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-5-methoxy-3-pyridin-2-ylsulfanylcyclohexa-2,5-diene-1,4-dione
SMILESCOC1=CC(=O)C(C[C@]2(C)[C@@H](C)CC[C@]3(C)C(C)=CCC[C@@H]23)=C(Sc2ccccn2)C1=O
InChIInChI=1S/C27H33NO3S/c1-17-9-8-10-22-26(17,3)13-12-18(2)27(22,4)16-19-20(29)15-21(31-5)24(30)25(19)32-23-11-6-7-14-28-23/h6-7,9,11,14-15,18,22H,8,10,12-13,16H2,1-5H3/t18-,22+,26+,27+/m0/s1
InChIKeyBNVNRZUXONUZSA-HKRGZYMNSA-N
MW451.63 g/mol
LogP6.30
Rot. Bonds5

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

2-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-5-methoxy-3-pyridin-2-ylsulfanylcyclohexa-2,5-diene-1,4-dione (PubChem CID 101214911) has the molecular formula C27H33NO3S and a molecular weight of 451.63 g/mol. Its IUPAC name is 2-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-5-methoxy-3-pyridin-2-ylsulfanylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-5-methoxy-3-pyridin-2-ylsulfanylcyclohexa-2,5-diene-1,4-dione
PubChem CID101214911
Molecular FormulaC27H33NO3S
Molecular Weight451.63 g/mol
Exact Mass451.22
IUPAC Name2-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-5-methoxy-3-pyridin-2-ylsulfanylcyclohexa-2,5-diene-1,4-dione
SMILESCOC1=CC(=O)C(C[C@]2(C)[C@@H](C)CC[C@]3(C)C(C)=CCC[C@@H]23)=C(Sc2ccccn2)C1=O
InChIInChI=1S/C27H33NO3S/c1-17-9-8-10-22-26(17,3)13-12-18(2)27(22,4)16-19-20(29)15-21(31-5)24(30)25(19)32-23-11-6-7-14-28-23/h6-7,9,11,14-15,18,22H,8,10,12-13,16H2,1-5H3/t18-,22+,26+,27+/m0/s1
InChIKeyBNVNRZUXONUZSA-HKRGZYMNSA-N
XLogP6.30
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.63
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-5-methoxy-3-pyridin-2-ylsulfanylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-5-methoxy-3-pyridin-2-ylsulfanylcyclohexa-2,5-diene-1,4-dione (CID 101214911) is 2-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-5-methoxy-3-pyridin-2-ylsulfanylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-5-methoxy-3-pyridin-2-ylsulfanylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-5-methoxy-3-pyridin-2-ylsulfanylcyclohexa-2,5-diene-1,4-dione is COC1=CC(=O)C(C[C@]2(C)[C@@H](C)CC[C@]3(C)C(C)=CCC[C@@H]23)=C(Sc2ccccn2)C1=O.
What is the InChIKey of 2-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-5-methoxy-3-pyridin-2-ylsulfanylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is BNVNRZUXONUZSA-HKRGZYMNSA-N. The full InChI is InChI=1S/C27H33NO3S/c1-17-9-8-10-22-26(17,3)13-12-18(2)27(22,4)16-19-20(29)15-21(31-5)24(30)25(19)32-23-11-6-7-14-28-23/h6-7,9,11,14-15,18,22H,8,10,12-13,16H2,1-5H3/t18-,22+,26+,27+/m0/s1.
What are the key properties of 2-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-5-methoxy-3-pyridin-2-ylsulfanylcyclohexa-2,5-diene-1,4-dione?
2-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-5-methoxy-3-pyridin-2-ylsulfanylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 451.63 g/mol, XLogP of 6.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-5-methoxy-3-pyridin-2-ylsulfanylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 101214911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).