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

C23H32O6 — CID 162974095

IUPACmethyl 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
SMILESCOC(=O)C=C(COC(C)=O)CC1C(O)C2=CC(=O)C3C(C)(C)CCCC3(C)C21
InChIInChI=1S/C23H32O6/c1-13(24)29-12-14(10-18(26)28-5)9-15-19-16(20(15)27)11-17(25)21-22(2,3)7-6-8-23(19,21)4/h10-11,15,19-21,27H,6-9,12H2,1-5H3
InChIKeyBTGFPAHDTFCJGS-UHFFFAOYSA-N
MW404.50 g/mol
LogP2.99
Rot. Bonds5

About 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

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 (PubChem CID 162974095) has the molecular formula C23H32O6 and a molecular weight of 404.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID162974095
Molecular FormulaC23H32O6
Molecular Weight404.50 g/mol
Exact Mass404.22
IUPAC Namemethyl 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
SMILESCOC(=O)C=C(COC(C)=O)CC1C(O)C2=CC(=O)C3C(C)(C)CCCC3(C)C21
InChIInChI=1S/C23H32O6/c1-13(24)29-12-14(10-18(26)28-5)9-15-19-16(20(15)27)11-17(25)21-22(2,3)7-6-8-23(19,21)4/h10-11,15,19-21,27H,6-9,12H2,1-5H3
InChIKeyBTGFPAHDTFCJGS-UHFFFAOYSA-N
XLogP2.99
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

(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
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
[(1S,4aS,8aR)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]methyl acetate
CID 14489276
(4S,4aR,8aS)-3,4a,8,8-tetramethyl-4-(3-oxobutyl)-5,6,7,8a-tetrahydro-4H-naphthalen-1-one
CID 13392640
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
[3-(acetyloxymethyl)-5-(2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)pent-2-enyl] acetate
CID 162905276
[(Z)-5-[(1S,4aS,8aR)-2-(acetyloxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-(acetyloxymethyl)pent-2-enyl] acetate
CID 163044346
(2R)-4-[2-[(1S,4aS,8aR)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]ethenyl]-2-hydroxy-2H-furan-5-one
CID 162985025
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
[(1R,8aS)-1-formyl-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-2-yl]methyl acetate
CID 11065785
[(Z)-5-(3-acetyloxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-(acetyloxymethyl)pent-2-enyl] acetate
CID 23757246

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C=C(COC(C)=O)CC1C(O)C2=CC(=O)C3C(C)(C)CCCC3(C)C21.
What is the InChIKey of 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?
The InChIKey is BTGFPAHDTFCJGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32O6/c1-13(24)29-12-14(10-18(26)28-5)9-15-19-16(20(15)27)11-17(25)21-22(2,3)7-6-8-23(19,21)4/h10-11,15,19-21,27H,6-9,12H2,1-5H3.
What are the key properties of 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?
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 has a molecular weight of 404.50 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162974095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).