3-[[(1aS,2R,4aR,8aS)-2,5,5-trimethyl-1,2,3,4,4a,6,7,8-octahydrocyclopropa[j]naphthalen-1a-yl]methyl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione

C22H30O4 — CID 102406060

IUPAC3-[[(1aS,2R,4aR,8aS)-2,5,5-trimethyl-1,2,3,4,4a,6,7,8-octahydrocyclopropa[j]naphthalen-1a-yl]methyl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione
SMILESCOC1=CC(=O)C(O)=C(C[C@]23C[C@]24CCCC(C)(C)[C@H]4CC[C@H]3C)C1=O
InChIInChI=1S/C22H30O4/c1-13-6-7-17-20(2,3)8-5-9-21(17)12-22(13,21)11-14-18(24)15(23)10-16(26-4)19(14)25/h10,13,17,24H,5-9,11-12H2,1-4H3/t13-,17-,21+,22-/m1/s1
InChIKeyIISFNRDKMHZXTR-ITJHDXJFSA-N
MW358.48 g/mol
LogP4.50
Rot. Bonds3

About 3-[[(1aS,2R,4aR,8aS)-2,5,5-trimethyl-1,2,3,4,4a,6,7,8-octahydrocyclopropa[j]naphthalen-1a-yl]methyl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione

3-[[(1aS,2R,4aR,8aS)-2,5,5-trimethyl-1,2,3,4,4a,6,7,8-octahydrocyclopropa[j]naphthalen-1a-yl]methyl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione (PubChem CID 102406060) has the molecular formula C22H30O4 and a molecular weight of 358.48 g/mol. Its IUPAC name is 3-[[(1aS,2R,4aR,8aS)-2,5,5-trimethyl-1,2,3,4,4a,6,7,8-octahydrocyclopropa[j]naphthalen-1a-yl]methyl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name3-[[(1aS,2R,4aR,8aS)-2,5,5-trimethyl-1,2,3,4,4a,6,7,8-octahydrocyclopropa[j]naphthalen-1a-yl]methyl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione
PubChem CID102406060
Molecular FormulaC22H30O4
Molecular Weight358.48 g/mol
Exact Mass358.21
IUPAC Name3-[[(1aS,2R,4aR,8aS)-2,5,5-trimethyl-1,2,3,4,4a,6,7,8-octahydrocyclopropa[j]naphthalen-1a-yl]methyl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione
SMILESCOC1=CC(=O)C(O)=C(C[C@]23C[C@]24CCCC(C)(C)[C@H]4CC[C@H]3C)C1=O
InChIInChI=1S/C22H30O4/c1-13-6-7-17-20(2,3)8-5-9-21(17)12-22(13,21)11-14-18(24)15(23)10-16(26-4)19(14)25/h10,13,17,24H,5-9,11-12H2,1-4H3/t13-,17-,21+,22-/m1/s1
InChIKeyIISFNRDKMHZXTR-ITJHDXJFSA-N
XLogP4.50
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

Analyze 3-[[(1aS,2R,4aR,8aS)-2,5,5-trimethyl-1,2,3,4,4a,6,7,8-octahydrocyclopropa[j]naphthalen-1a-yl]methyl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione with MolForge

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Related Compounds

3-[(2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ylidene)methyl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione
CID 74051278
2-[(1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)methyl]-3-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione
CID 74052033
(4bS,8R,8aR)-8-(hydroxymethyl)-2-methoxy-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-1,4-dione
CID 11012158
2-hydroxy-5-methoxy-3-pentylcyclohexa-2,5-diene-1,4-dione
CID 10036564
2-hydroxy-5-methoxy-3-(3-methylbutyl)cyclohexa-2,5-diene-1,4-dione
CID 10775500
3-[(7S,8aS)-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,3'-oxirane]-2'-yl]-2,5,6-trihydroxybenzaldehyde
CID 143270652
(4aR,8R,8aR)-5'-methoxy-4,4,7,8a-tetramethylspiro[2,3,4a,5-tetrahydro-1H-naphthalene-8,2'-3H-1-benzofuran]-4',7'-dione
CID 24905925
2-[[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl]-6-methoxycyclohexa-2,5-diene-1,4-dione
CID 10831179
methyl (1S,4aS,10aR)-6-methoxy-1,4a-dimethyl-5,8-dioxo-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 14658271
2-[(1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)methyl]-6-ethoxy-3-hydroxy-4-methylidenecyclohexa-2,5-dien-1-one
CID 157421661
3-[2-[(1R,2S,4aS,8aS)-1-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-yl]ethyl]-2H-furan-5-one
CID 122398232
(6E)-6-[[(4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methylidene]-3,4-dimethoxycyclohexa-2,4-dien-1-one
CID 11256820

Frequently Asked Questions

What is the IUPAC name of 3-[[(1aS,2R,4aR,8aS)-2,5,5-trimethyl-1,2,3,4,4a,6,7,8-octahydrocyclopropa[j]naphthalen-1a-yl]methyl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 3-[[(1aS,2R,4aR,8aS)-2,5,5-trimethyl-1,2,3,4,4a,6,7,8-octahydrocyclopropa[j]naphthalen-1a-yl]methyl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione (CID 102406060) is 3-[[(1aS,2R,4aR,8aS)-2,5,5-trimethyl-1,2,3,4,4a,6,7,8-octahydrocyclopropa[j]naphthalen-1a-yl]methyl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 3-[[(1aS,2R,4aR,8aS)-2,5,5-trimethyl-1,2,3,4,4a,6,7,8-octahydrocyclopropa[j]naphthalen-1a-yl]methyl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 3-[[(1aS,2R,4aR,8aS)-2,5,5-trimethyl-1,2,3,4,4a,6,7,8-octahydrocyclopropa[j]naphthalen-1a-yl]methyl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione is COC1=CC(=O)C(O)=C(C[C@]23C[C@]24CCCC(C)(C)[C@H]4CC[C@H]3C)C1=O.
What is the InChIKey of 3-[[(1aS,2R,4aR,8aS)-2,5,5-trimethyl-1,2,3,4,4a,6,7,8-octahydrocyclopropa[j]naphthalen-1a-yl]methyl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione?
The InChIKey is IISFNRDKMHZXTR-ITJHDXJFSA-N. The full InChI is InChI=1S/C22H30O4/c1-13-6-7-17-20(2,3)8-5-9-21(17)12-22(13,21)11-14-18(24)15(23)10-16(26-4)19(14)25/h10,13,17,24H,5-9,11-12H2,1-4H3/t13-,17-,21+,22-/m1/s1.
What are the key properties of 3-[[(1aS,2R,4aR,8aS)-2,5,5-trimethyl-1,2,3,4,4a,6,7,8-octahydrocyclopropa[j]naphthalen-1a-yl]methyl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione?
3-[[(1aS,2R,4aR,8aS)-2,5,5-trimethyl-1,2,3,4,4a,6,7,8-octahydrocyclopropa[j]naphthalen-1a-yl]methyl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione has a molecular weight of 358.48 g/mol, XLogP of 4.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1aS,2R,4aR,8aS)-2,5,5-trimethyl-1,2,3,4,4a,6,7,8-octahydrocyclopropa[j]naphthalen-1a-yl]methyl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 102406060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).