3-[[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl]-4-hydroxy-5-(methylamino)cyclohexa-3,5-diene-1,2-dione

C22H31NO3 — CID 132578684

IUPAC3-[[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl]-4-hydroxy-5-(methylamino)cyclohexa-3,5-diene-1,2-dione
SMILESC=C1CCC[C@H]2[C@](C)(CC3=C(O)C(NC)=CC(=O)C3=O)[C@@H](C)CC[C@]12C
InChIInChI=1S/C22H31NO3/c1-13-7-6-8-18-21(13,3)10-9-14(2)22(18,4)12-15-19(25)16(23-5)11-17(24)20(15)26/h11,14,18,23,25H,1,6-10,12H2,2-5H3/t14-,18+,21+,22+/m0/s1
InChIKeyXOGVJROLMJBXQL-YVUMSICPSA-N
MW357.49 g/mol
LogP4.24
Rot. Bonds3

About 3-[[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl]-4-hydroxy-5-(methylamino)cyclohexa-3,5-diene-1,2-dione

3-[[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl]-4-hydroxy-5-(methylamino)cyclohexa-3,5-diene-1,2-dione (PubChem CID 132578684) has the molecular formula C22H31NO3 and a molecular weight of 357.49 g/mol. Its IUPAC name is 3-[[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl]-4-hydroxy-5-(methylamino)cyclohexa-3,5-diene-1,2-dione.

Molecular Properties

Compound Name3-[[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl]-4-hydroxy-5-(methylamino)cyclohexa-3,5-diene-1,2-dione
PubChem CID132578684
Molecular FormulaC22H31NO3
Molecular Weight357.49 g/mol
Exact Mass357.23
IUPAC Name3-[[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl]-4-hydroxy-5-(methylamino)cyclohexa-3,5-diene-1,2-dione
SMILESC=C1CCC[C@H]2[C@](C)(CC3=C(O)C(NC)=CC(=O)C3=O)[C@@H](C)CC[C@]12C
InChIInChI=1S/C22H31NO3/c1-13-7-6-8-18-21(13,3)10-9-14(2)22(18,4)12-15-19(25)16(23-5)11-17(24)20(15)26/h11,14,18,23,25H,1,6-10,12H2,2-5H3/t14-,18+,21+,22+/m0/s1
InChIKeyXOGVJROLMJBXQL-YVUMSICPSA-N
XLogP4.24
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.49
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-[[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl]-4-hydroxy-5-(methylamino)cyclohexa-3,5-diene-1,2-dione with MolForge

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Related Compounds

Nakijiquinone H
CID 44586960
3-[[(1R,2S,4aR,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-4-hydroxy-5-(3-methylbutylamino)cyclohexa-3,5-diene-1,2-dione
CID 76321228
Smenospongine
CID 3081931
Nakijiquinone N
CID 45380087
Smenospongine B
CID 50994611
5-epi-Smenospongine
CID 10617363
Smenospongorine
CID 14286428
Dysideamine
CID 44188455
3-[[(1R,2S,4aR,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-4-hydroxy-5-(3-methylsulfanylpropylamino)cyclohexa-3,5-diene-1,2-dione
CID 76328401
langcoquinone B
CID 137636628
3-[[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl]-4-hydroxy-5-(2-methylbutylamino)cyclohexa-3,5-diene-1,2-dione
CID 137662312
Nakijiquinone A
CID 457733

Frequently Asked Questions

What is the IUPAC name of 3-[[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl]-4-hydroxy-5-(methylamino)cyclohexa-3,5-diene-1,2-dione?
The IUPAC name of 3-[[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl]-4-hydroxy-5-(methylamino)cyclohexa-3,5-diene-1,2-dione (CID 132578684) is 3-[[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl]-4-hydroxy-5-(methylamino)cyclohexa-3,5-diene-1,2-dione.
What is the SMILES notation for 3-[[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl]-4-hydroxy-5-(methylamino)cyclohexa-3,5-diene-1,2-dione?
The canonical SMILES for 3-[[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl]-4-hydroxy-5-(methylamino)cyclohexa-3,5-diene-1,2-dione is C=C1CCC[C@H]2[C@](C)(CC3=C(O)C(NC)=CC(=O)C3=O)[C@@H](C)CC[C@]12C.
What is the InChIKey of 3-[[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl]-4-hydroxy-5-(methylamino)cyclohexa-3,5-diene-1,2-dione?
The InChIKey is XOGVJROLMJBXQL-YVUMSICPSA-N. The full InChI is InChI=1S/C22H31NO3/c1-13-7-6-8-18-21(13,3)10-9-14(2)22(18,4)12-15-19(25)16(23-5)11-17(24)20(15)26/h11,14,18,23,25H,1,6-10,12H2,2-5H3/t14-,18+,21+,22+/m0/s1.
What are the key properties of 3-[[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl]-4-hydroxy-5-(methylamino)cyclohexa-3,5-diene-1,2-dione?
3-[[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl]-4-hydroxy-5-(methylamino)cyclohexa-3,5-diene-1,2-dione has a molecular weight of 357.49 g/mol, XLogP of 4.24, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl]-4-hydroxy-5-(methylamino)cyclohexa-3,5-diene-1,2-dione is sourced from PubChem (CID 132578684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).