2-[(5,5,8a-trimethyl-2-methylidene-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl)methyl]-3-hydroxy-5-(hydroxymethyl)cyclohexa-2,5-diene-1,4-dione

C22H28O5 — CID 74318726

IUPAC2-[(5,5,8a-trimethyl-2-methylidene-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl)methyl]-3-hydroxy-5-(hydroxymethyl)cyclohexa-2,5-diene-1,4-dione
SMILESC=C1CCC2C(C)(C)C(=O)CCC2(C)C1CC1=C(O)C(=O)C(CO)=CC1=O
InChIInChI=1S/C22H28O5/c1-12-5-6-17-21(2,3)18(25)7-8-22(17,4)15(12)10-14-16(24)9-13(11-23)19(26)20(14)27/h9,15,17,23,27H,1,5-8,10-11H2,2-4H3
InChIKeyQMIRFTXAKMDLAF-UHFFFAOYSA-N
MW372.46 g/mol
LogP3.24
Rot. Bonds3

About 2-[(5,5,8a-trimethyl-2-methylidene-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl)methyl]-3-hydroxy-5-(hydroxymethyl)cyclohexa-2,5-diene-1,4-dione

2-[(5,5,8a-trimethyl-2-methylidene-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl)methyl]-3-hydroxy-5-(hydroxymethyl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 74318726) has the molecular formula C22H28O5 and a molecular weight of 372.46 g/mol. Its IUPAC name is 2-[(5,5,8a-trimethyl-2-methylidene-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl)methyl]-3-hydroxy-5-(hydroxymethyl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-[(5,5,8a-trimethyl-2-methylidene-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl)methyl]-3-hydroxy-5-(hydroxymethyl)cyclohexa-2,5-diene-1,4-dione
PubChem CID74318726
Molecular FormulaC22H28O5
Molecular Weight372.46 g/mol
Exact Mass372.19
IUPAC Name2-[(5,5,8a-trimethyl-2-methylidene-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl)methyl]-3-hydroxy-5-(hydroxymethyl)cyclohexa-2,5-diene-1,4-dione
SMILESC=C1CCC2C(C)(C)C(=O)CCC2(C)C1CC1=C(O)C(=O)C(CO)=CC1=O
InChIInChI=1S/C22H28O5/c1-12-5-6-17-21(2,3)18(25)7-8-22(17,4)15(12)10-14-16(24)9-13(11-23)19(26)20(14)27/h9,15,17,23,27H,1,5-8,10-11H2,2-4H3
InChIKeyQMIRFTXAKMDLAF-UHFFFAOYSA-N
XLogP3.24
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.46
LogP ≤ 53.24
H-Bond Donors ≤ 52
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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Related Compounds

(4aR,5S,8aS)-1,1,4a-trimethyl-6-methylidene-5-[(2E)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydronaphthalen-2-one
CID 162903608
(4aS,5R,8aS)-1,1,4a-trimethyl-6-methylidene-5-[(4R)-3,4,5-trihydroxy-3-methylpentyl]-3,4,5,7,8,8a-hexahydronaphthalen-2-one
CID 10735767
(4aS,5S,8aR)-5-[2-[(1S,4aR,6S,8aS)-6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl]-1,1,4a-trimethyl-6-methylidene-3,4,5,7,8,8a-hexahydronaphthalen-2-one
CID 163067616
7-[(5,5,8a-trimethyl-2-methylidene-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl)methoxy]-3,8a-dihydrochromen-2-one
CID 23933137
2,4,5,6-tetrahydroxy-6-(hydroxymethyl)-3-[[5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]cyclohex-2-en-1-one
CID 163064897
2-[[(1R,4aS,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]benzene-1,4-diol
CID 10946969
(4aR,4bR,6aR,11aR,11bS,13aR)-1,1,4a,6a,9,11b-hexamethyl-3,4,4b,5,6,11,11a,12,13,13a-decahydroindeno[2,1-a]phenanthrene-2,7,10-trione
CID 11538761
3-[(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)methyl]pyran-4-one
CID 74421593
4-[2-[(1R,4aR,5S,6E,8aS)-6-hydroxyimino-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one
CID 177409564
(2S,4aR,5S,8aR)-5-benzyl-1,1,4a-trimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol
CID 11220259
(1R,4aS,5S,8aS)-5-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
CID 162882889
(4aS,5S,8aR)-5-[(3R)-5-hydroxy-3-methylpentyl]-1,1,4a,6-tetramethyl-4,5,8,8a-tetrahydro-3H-naphthalen-2-one
CID 162998371

Frequently Asked Questions

What is the IUPAC name of 2-[(5,5,8a-trimethyl-2-methylidene-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl)methyl]-3-hydroxy-5-(hydroxymethyl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-[(5,5,8a-trimethyl-2-methylidene-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl)methyl]-3-hydroxy-5-(hydroxymethyl)cyclohexa-2,5-diene-1,4-dione (CID 74318726) is 2-[(5,5,8a-trimethyl-2-methylidene-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl)methyl]-3-hydroxy-5-(hydroxymethyl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-[(5,5,8a-trimethyl-2-methylidene-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl)methyl]-3-hydroxy-5-(hydroxymethyl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-[(5,5,8a-trimethyl-2-methylidene-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl)methyl]-3-hydroxy-5-(hydroxymethyl)cyclohexa-2,5-diene-1,4-dione is C=C1CCC2C(C)(C)C(=O)CCC2(C)C1CC1=C(O)C(=O)C(CO)=CC1=O.
What is the InChIKey of 2-[(5,5,8a-trimethyl-2-methylidene-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl)methyl]-3-hydroxy-5-(hydroxymethyl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is QMIRFTXAKMDLAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O5/c1-12-5-6-17-21(2,3)18(25)7-8-22(17,4)15(12)10-14-16(24)9-13(11-23)19(26)20(14)27/h9,15,17,23,27H,1,5-8,10-11H2,2-4H3.
What are the key properties of 2-[(5,5,8a-trimethyl-2-methylidene-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl)methyl]-3-hydroxy-5-(hydroxymethyl)cyclohexa-2,5-diene-1,4-dione?
2-[(5,5,8a-trimethyl-2-methylidene-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl)methyl]-3-hydroxy-5-(hydroxymethyl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 372.46 g/mol, XLogP of 3.24, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,5,8a-trimethyl-2-methylidene-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl)methyl]-3-hydroxy-5-(hydroxymethyl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 74318726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).