[6-acetyloxy-4-[2-(furan-3-yl)-2-oxoethyl]-4,5,7a,7b-tetramethyl-2,3,3a,5,6,7-hexahydro-1aH-naphtho[1,2-b]oxiren-7-yl] 2-methylbut-2-enoate

C27H36O7 — CID 156602857

IUPAC[6-acetyloxy-4-[2-(furan-3-yl)-2-oxoethyl]-4,5,7a,7b-tetramethyl-2,3,3a,5,6,7-hexahydro-1aH-naphtho[1,2-b]oxiren-7-yl] 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)OC1C(OC(C)=O)C(C)C(C)(CC(=O)c2ccoc2)C2CCC3OC3(C)C12C
InChIInChI=1S/C27H36O7/c1-8-15(2)24(30)33-23-22(32-17(4)28)16(3)25(5,13-19(29)18-11-12-31-14-18)20-9-10-21-27(7,34-21)26(20,23)6/h8,11-12,14,16,20-23H,9-10,13H2,1-7H3
InChIKeyYWYBKXSCRXCWOI-UHFFFAOYSA-N
MW472.58 g/mol
LogP4.89
Rot. Bonds6

About [6-acetyloxy-4-[2-(furan-3-yl)-2-oxoethyl]-4,5,7a,7b-tetramethyl-2,3,3a,5,6,7-hexahydro-1aH-naphtho[1,2-b]oxiren-7-yl] 2-methylbut-2-enoate

[6-acetyloxy-4-[2-(furan-3-yl)-2-oxoethyl]-4,5,7a,7b-tetramethyl-2,3,3a,5,6,7-hexahydro-1aH-naphtho[1,2-b]oxiren-7-yl] 2-methylbut-2-enoate (PubChem CID 156602857) has the molecular formula C27H36O7 and a molecular weight of 472.58 g/mol. Its IUPAC name is [6-acetyloxy-4-[2-(furan-3-yl)-2-oxoethyl]-4,5,7a,7b-tetramethyl-2,3,3a,5,6,7-hexahydro-1aH-naphtho[1,2-b]oxiren-7-yl] 2-methylbut-2-enoate.

Molecular Properties

Compound Name[6-acetyloxy-4-[2-(furan-3-yl)-2-oxoethyl]-4,5,7a,7b-tetramethyl-2,3,3a,5,6,7-hexahydro-1aH-naphtho[1,2-b]oxiren-7-yl] 2-methylbut-2-enoate
PubChem CID156602857
Molecular FormulaC27H36O7
Molecular Weight472.58 g/mol
Exact Mass472.25
IUPAC Name[6-acetyloxy-4-[2-(furan-3-yl)-2-oxoethyl]-4,5,7a,7b-tetramethyl-2,3,3a,5,6,7-hexahydro-1aH-naphtho[1,2-b]oxiren-7-yl] 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)OC1C(OC(C)=O)C(C)C(C)(CC(=O)c2ccoc2)C2CCC3OC3(C)C12C
InChIInChI=1S/C27H36O7/c1-8-15(2)24(30)33-23-22(32-17(4)28)16(3)25(5,13-19(29)18-11-12-31-14-18)20-9-10-21-27(7,34-21)26(20,23)6/h8,11-12,14,16,20-23H,9-10,13H2,1-7H3
InChIKeyYWYBKXSCRXCWOI-UHFFFAOYSA-N
XLogP4.89
TPSA95.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.58
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [6-acetyloxy-4-[2-(furan-3-yl)-2-oxoethyl]-4,5,7a,7b-tetramethyl-2,3,3a,5,6,7-hexahydro-1aH-naphtho[1,2-b]oxiren-7-yl] 2-methylbut-2-enoate with MolForge

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Related Compounds

[(1S,2R,3S,4R,8aR)-2-acetyloxy-4-[2-(furan-3-yl)-2-oxoethyl]-3,4,8,8a-tetramethyl-1,2,3,4a,5,6-hexahydronaphthalen-1-yl] (E)-2-methylbut-2-enoate
CID 23955899
[(1aR,3aS,4S,5S,6S,7R,7aS,7bS)-7-acetyloxy-4-formyl-4-[2-(furan-3-yl)ethyl]-5,7a,7b-trimethyl-2,3,3a,5,6,7-hexahydro-1aH-naphtho[1,2-b]oxiren-6-yl] acetate
CID 163185386
[6,7-diacetyloxy-4-[2-(furan-3-yl)ethyl]-5,7a,7b-trimethyl-2,3,3a,5,6,7-hexahydro-1aH-naphtho[1,2-b]oxiren-4-yl]methyl acetate
CID 163036168
[4-formyl-4-[2-(furan-3-yl)-2-oxoethyl]-5,7a-dimethyl-1a,2,3,3a,5,6,7,7b-octahydronaphtho[1,2-b]oxiren-6-yl] acetate
CID 162973547
2-(5,6-dihydroxy-1,2,4a,5-tetramethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)-1-(furan-3-yl)ethanone
CID 14109744
(2-amino-1-methylcyclopentyl)-(furan-3-yl)methanone
CID 116607397
[(1S,3S,5S,6S,7R,8R,9S,10R,13S)-8-acetyloxy-3-(furan-3-yl)-5,6,9-trimethyl-11-oxospiro[2-oxatricyclo[7.3.1.05,13]tridecane-10,2'-oxirane]-7-yl] acetate
CID 162822505
[(1R,2R,3R,5R,5'R,6R,8aS)-5'-(furan-3-yl)-1,3-dihydroxy-1,6,8a-trimethyl-2'-oxospiro[3,6,7,8-tetrahydro-2H-naphthalene-5,3'-oxolane]-2-yl] (Z)-2-methylbut-2-enoate
CID 162854968
methyl 4a-formyl-5-[2-(furan-3-yl)-2-oxoethyl]-1-methyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 163020706
methyl (1S,2S,4R,6S,7R,8R,9R,10R,11S,12S,14R,15S,16R,18R)-8,9,12,14,18-pentaacetyloxy-6-(furan-3-yl)-1,7,11,15-tetramethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecane-15-carboxylate
CID 100956170
[(1R,6S,7S,10S,11S,12R,14R,15R,16S,18S)-14-acetyloxy-6-(furan-3-yl)-16-hydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-4-oxo-5,17-dioxapentacyclo[13.2.1.01,10.02,7.011,16]octadec-2-en-18-yl] (Z)-2-methylbut-2-enoate
CID 162934963
methyl (1S,5S,6R,8aR)-5-[2-(furan-3-yl)-2-oxoethyl]-8a-hydroxy-1,5,6-trimethyl-3-oxo-2,6,7,8-tetrahydronaphthalene-1-carboxylate
CID 102022433

Frequently Asked Questions

What is the IUPAC name of [6-acetyloxy-4-[2-(furan-3-yl)-2-oxoethyl]-4,5,7a,7b-tetramethyl-2,3,3a,5,6,7-hexahydro-1aH-naphtho[1,2-b]oxiren-7-yl] 2-methylbut-2-enoate?
The IUPAC name of [6-acetyloxy-4-[2-(furan-3-yl)-2-oxoethyl]-4,5,7a,7b-tetramethyl-2,3,3a,5,6,7-hexahydro-1aH-naphtho[1,2-b]oxiren-7-yl] 2-methylbut-2-enoate (CID 156602857) is [6-acetyloxy-4-[2-(furan-3-yl)-2-oxoethyl]-4,5,7a,7b-tetramethyl-2,3,3a,5,6,7-hexahydro-1aH-naphtho[1,2-b]oxiren-7-yl] 2-methylbut-2-enoate.
What is the SMILES notation for [6-acetyloxy-4-[2-(furan-3-yl)-2-oxoethyl]-4,5,7a,7b-tetramethyl-2,3,3a,5,6,7-hexahydro-1aH-naphtho[1,2-b]oxiren-7-yl] 2-methylbut-2-enoate?
The canonical SMILES for [6-acetyloxy-4-[2-(furan-3-yl)-2-oxoethyl]-4,5,7a,7b-tetramethyl-2,3,3a,5,6,7-hexahydro-1aH-naphtho[1,2-b]oxiren-7-yl] 2-methylbut-2-enoate is CC=C(C)C(=O)OC1C(OC(C)=O)C(C)C(C)(CC(=O)c2ccoc2)C2CCC3OC3(C)C12C.
What is the InChIKey of [6-acetyloxy-4-[2-(furan-3-yl)-2-oxoethyl]-4,5,7a,7b-tetramethyl-2,3,3a,5,6,7-hexahydro-1aH-naphtho[1,2-b]oxiren-7-yl] 2-methylbut-2-enoate?
The InChIKey is YWYBKXSCRXCWOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36O7/c1-8-15(2)24(30)33-23-22(32-17(4)28)16(3)25(5,13-19(29)18-11-12-31-14-18)20-9-10-21-27(7,34-21)26(20,23)6/h8,11-12,14,16,20-23H,9-10,13H2,1-7H3.
What are the key properties of [6-acetyloxy-4-[2-(furan-3-yl)-2-oxoethyl]-4,5,7a,7b-tetramethyl-2,3,3a,5,6,7-hexahydro-1aH-naphtho[1,2-b]oxiren-7-yl] 2-methylbut-2-enoate?
[6-acetyloxy-4-[2-(furan-3-yl)-2-oxoethyl]-4,5,7a,7b-tetramethyl-2,3,3a,5,6,7-hexahydro-1aH-naphtho[1,2-b]oxiren-7-yl] 2-methylbut-2-enoate has a molecular weight of 472.58 g/mol, XLogP of 4.89, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-acetyloxy-4-[2-(furan-3-yl)-2-oxoethyl]-4,5,7a,7b-tetramethyl-2,3,3a,5,6,7-hexahydro-1aH-naphtho[1,2-b]oxiren-7-yl] 2-methylbut-2-enoate is sourced from PubChem (CID 156602857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).