(7-hydroxy-1,8a-dimethyl-6-oxo-1,2-dihydronaphthalen-2-yl) (2E,4E)-4,6-dimethylocta-2,4-dienoate

C22H28O4 — CID 154812625

IUPAC(7-hydroxy-1,8a-dimethyl-6-oxo-1,2-dihydronaphthalen-2-yl) (2E,4E)-4,6-dimethylocta-2,4-dienoate
SMILESCCC(C)/C=C(C)/C=C/C(=O)OC1C=CC2=CC(=O)C(O)=CC2(C)C1C
InChIInChI=1S/C22H28O4/c1-6-14(2)11-15(3)7-10-21(25)26-20-9-8-17-12-18(23)19(24)13-22(17,5)16(20)4/h7-14,16,20,24H,6H2,1-5H3/b10-7+,15-11+
InChIKeyYYNSFXBSPOJKAH-UNRYZTPYSA-N
MW356.46 g/mol
LogP4.61
Rot. Bonds5

About (7-hydroxy-1,8a-dimethyl-6-oxo-1,2-dihydronaphthalen-2-yl) (2E,4E)-4,6-dimethylocta-2,4-dienoate

(7-hydroxy-1,8a-dimethyl-6-oxo-1,2-dihydronaphthalen-2-yl) (2E,4E)-4,6-dimethylocta-2,4-dienoate (PubChem CID 154812625) has the molecular formula C22H28O4 and a molecular weight of 356.46 g/mol. Its IUPAC name is (7-hydroxy-1,8a-dimethyl-6-oxo-1,2-dihydronaphthalen-2-yl) (2E,4E)-4,6-dimethylocta-2,4-dienoate.

Molecular Properties

Compound Name(7-hydroxy-1,8a-dimethyl-6-oxo-1,2-dihydronaphthalen-2-yl) (2E,4E)-4,6-dimethylocta-2,4-dienoate
PubChem CID154812625
Molecular FormulaC22H28O4
Molecular Weight356.46 g/mol
Exact Mass356.20
IUPAC Name(7-hydroxy-1,8a-dimethyl-6-oxo-1,2-dihydronaphthalen-2-yl) (2E,4E)-4,6-dimethylocta-2,4-dienoate
SMILESCCC(C)/C=C(C)/C=C/C(=O)OC1C=CC2=CC(=O)C(O)=CC2(C)C1C
InChIInChI=1S/C22H28O4/c1-6-14(2)11-15(3)7-10-21(25)26-20-9-8-17-12-18(23)19(24)13-22(17,5)16(20)4/h7-14,16,20,24H,6H2,1-5H3/b10-7+,15-11+
InChIKeyYYNSFXBSPOJKAH-UNRYZTPYSA-N
XLogP4.61
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (7-hydroxy-1,8a-dimethyl-6-oxo-1,2-dihydronaphthalen-2-yl) (2E,4E)-4,6-dimethylocta-2,4-dienoate with MolForge

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Launch Full Analysis

Related Compounds

1-Chloro-3beta-acetoxy-7-hydroxytrinoreremophil-1,6,9-trien-8-one
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Septeremophilane F
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Septeremophilane E
CID 162679343
Septeremophilane D
CID 170988807
10-(1,1-Dimethylallyl)-5-methoxy-2,2-dimethyl-9a,10-dihydropyrano[3,2-g]chromen-8-one
CID 71588362
7,10-Bis(1,1-dimethylallyl)-5-hydroxy-2,2-dimethyl-9a,10-dihydropyrano[3,2-g]chromen-8-one
CID 71588363
(7-hydroxy-1,8a-dimethyl-6-oxo-1,2-dihydronaphthalen-2-yl) (2E,4E)-6-methylocta-2,4-dienoate
CID 154812624
Penostatin M
CID 170989215
[(4bS,8aS,9S)-4-hydroxy-4b,8,8-trimethyl-3-oxo-2-propan-2-yl-6,7,8a,9-tetrahydro-5H-phenanthren-9-yl] acetate
CID 177654204
(5-hydroxy-4-oxopyran-2-yl)methyl (E)-3-(2,6,6-trimethylcyclohex-2-en-1-yl)prop-2-enoate
CID 135350409
methyl (Z,5R)-7-[(1S,2S,6R,8S)-8-(2,2-dimethylbutoxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-5-hydroxyhept-2-enoate
CID 141480593
(5-Hydroxy-4-oxopyran-2-yl)methyl 3-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)prop-2-enoate
CID 141530868

Frequently Asked Questions

What is the IUPAC name of (7-hydroxy-1,8a-dimethyl-6-oxo-1,2-dihydronaphthalen-2-yl) (2E,4E)-4,6-dimethylocta-2,4-dienoate?
The IUPAC name of (7-hydroxy-1,8a-dimethyl-6-oxo-1,2-dihydronaphthalen-2-yl) (2E,4E)-4,6-dimethylocta-2,4-dienoate (CID 154812625) is (7-hydroxy-1,8a-dimethyl-6-oxo-1,2-dihydronaphthalen-2-yl) (2E,4E)-4,6-dimethylocta-2,4-dienoate.
What is the SMILES notation for (7-hydroxy-1,8a-dimethyl-6-oxo-1,2-dihydronaphthalen-2-yl) (2E,4E)-4,6-dimethylocta-2,4-dienoate?
The canonical SMILES for (7-hydroxy-1,8a-dimethyl-6-oxo-1,2-dihydronaphthalen-2-yl) (2E,4E)-4,6-dimethylocta-2,4-dienoate is CCC(C)/C=C(C)/C=C/C(=O)OC1C=CC2=CC(=O)C(O)=CC2(C)C1C.
What is the InChIKey of (7-hydroxy-1,8a-dimethyl-6-oxo-1,2-dihydronaphthalen-2-yl) (2E,4E)-4,6-dimethylocta-2,4-dienoate?
The InChIKey is YYNSFXBSPOJKAH-UNRYZTPYSA-N. The full InChI is InChI=1S/C22H28O4/c1-6-14(2)11-15(3)7-10-21(25)26-20-9-8-17-12-18(23)19(24)13-22(17,5)16(20)4/h7-14,16,20,24H,6H2,1-5H3/b10-7+,15-11+.
What are the key properties of (7-hydroxy-1,8a-dimethyl-6-oxo-1,2-dihydronaphthalen-2-yl) (2E,4E)-4,6-dimethylocta-2,4-dienoate?
(7-hydroxy-1,8a-dimethyl-6-oxo-1,2-dihydronaphthalen-2-yl) (2E,4E)-4,6-dimethylocta-2,4-dienoate has a molecular weight of 356.46 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-hydroxy-1,8a-dimethyl-6-oxo-1,2-dihydronaphthalen-2-yl) (2E,4E)-4,6-dimethylocta-2,4-dienoate is sourced from PubChem (CID 154812625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).