methyl 5-(2-formyl-4-hydroxy-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-(formyloxymethyl)pent-2-enoate

C22H32O6 — CID 162870362

IUPACmethyl 5-(2-formyl-4-hydroxy-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-(formyloxymethyl)pent-2-enoate
SMILESCOC(=O)C=C(CCC1C(C=O)=CC(O)C2C(C)(C)CCCC12C)COC=O
InChIInChI=1S/C22H32O6/c1-21(2)8-5-9-22(3)17(16(12-23)11-18(25)20(21)22)7-6-15(13-28-14-24)10-19(26)27-4/h10-12,14,17-18,20,25H,5-9,13H2,1-4H3
InChIKeyWNGUATLTENRAIQ-UHFFFAOYSA-N
MW392.49 g/mol
LogP2.99
Rot. Bonds8

About methyl 5-(2-formyl-4-hydroxy-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-(formyloxymethyl)pent-2-enoate

methyl 5-(2-formyl-4-hydroxy-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-(formyloxymethyl)pent-2-enoate (PubChem CID 162870362) has the molecular formula C22H32O6 and a molecular weight of 392.49 g/mol. Its IUPAC name is methyl 5-(2-formyl-4-hydroxy-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-(formyloxymethyl)pent-2-enoate.

Molecular Properties

Compound Namemethyl 5-(2-formyl-4-hydroxy-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-(formyloxymethyl)pent-2-enoate
PubChem CID162870362
Molecular FormulaC22H32O6
Molecular Weight392.49 g/mol
Exact Mass392.22
IUPAC Namemethyl 5-(2-formyl-4-hydroxy-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-(formyloxymethyl)pent-2-enoate
SMILESCOC(=O)C=C(CCC1C(C=O)=CC(O)C2C(C)(C)CCCC12C)COC=O
InChIInChI=1S/C22H32O6/c1-21(2)8-5-9-22(3)17(16(12-23)11-18(25)20(21)22)7-6-15(13-28-14-24)10-19(26)27-4/h10-12,14,17-18,20,25H,5-9,13H2,1-4H3
InChIKeyWNGUATLTENRAIQ-UHFFFAOYSA-N
XLogP2.99
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.49
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-(2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl)-3-(methoxymethyl)pent-2-enoate
CID 74124647
methyl 5-(2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl)-3-(hydroxymethyl)pent-2-enoate
CID 163064134
methyl (E)-5-[(1R,4aR,8aS)-5,5,8a-trimethyl-2-methylidene-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]-3-(hydroxymethyl)pent-2-enoate
CID 163008132
(1S,4S,4aR,8aS)-4-[(3S)-3-hydroxy-3-methylpent-4-enyl]-3,4a,8,8-tetramethyl-1,4,5,6,7,8a-hexahydronaphthalen-1-ol
CID 11358693
(Z)-5-[(1R,4aR,8aS)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]-3-(acetyloxymethyl)pent-2-enoic acid
CID 162879709
[4-(3-hydroxy-3-methylpent-4-enyl)-3,4a,8,8-tetramethyl-1,4,5,6,7,8a-hexahydronaphthalen-1-yl] acetate
CID 163002492
methyl 3-(acetyloxymethyl)-4-(2-hydroxy-5,5,8a-trimethyl-4-oxo-2,4a,6,7,8,8b-hexahydro-1H-cyclobuta[a]naphthalen-1-yl)but-2-enoate
CID 162974095
[3-(acetyloxymethyl)-5-(2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)pent-2-enyl] acetate
CID 162905276
5-[5-(hydroxymethyl)-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid
CID 85317777
(1S,4S,8aS)-1,4-dihydroxy-5,5,8a-trimethyl-4a,6,7,8-tetrahydro-4H-naphthalene-1,2-dicarbaldehyde
CID 135296204
methyl (1R,4aS,8aS)-5,5,8a-trimethyl-1-(3-oxobutyl)-1,4,4a,6,7,8-hexahydronaphthalene-2-carboxylate
CID 11438207
methyl 5-(6,8a-dimethyl-2,5-dimethylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-methylpent-2-enoate
CID 163040374

Frequently Asked Questions

What is the IUPAC name of methyl 5-(2-formyl-4-hydroxy-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-(formyloxymethyl)pent-2-enoate?
The IUPAC name of methyl 5-(2-formyl-4-hydroxy-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-(formyloxymethyl)pent-2-enoate (CID 162870362) is methyl 5-(2-formyl-4-hydroxy-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-(formyloxymethyl)pent-2-enoate.
What is the SMILES notation for methyl 5-(2-formyl-4-hydroxy-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-(formyloxymethyl)pent-2-enoate?
The canonical SMILES for methyl 5-(2-formyl-4-hydroxy-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-(formyloxymethyl)pent-2-enoate is COC(=O)C=C(CCC1C(C=O)=CC(O)C2C(C)(C)CCCC12C)COC=O.
What is the InChIKey of methyl 5-(2-formyl-4-hydroxy-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-(formyloxymethyl)pent-2-enoate?
The InChIKey is WNGUATLTENRAIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O6/c1-21(2)8-5-9-22(3)17(16(12-23)11-18(25)20(21)22)7-6-15(13-28-14-24)10-19(26)27-4/h10-12,14,17-18,20,25H,5-9,13H2,1-4H3.
What are the key properties of methyl 5-(2-formyl-4-hydroxy-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-(formyloxymethyl)pent-2-enoate?
methyl 5-(2-formyl-4-hydroxy-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-(formyloxymethyl)pent-2-enoate has a molecular weight of 392.49 g/mol, XLogP of 2.99, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2-formyl-4-hydroxy-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-(formyloxymethyl)pent-2-enoate is sourced from PubChem (CID 162870362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).