[(2aR,5aS,6R,7S,9aS)-9-acetyloxy-2a-(acetyloxymethyl)-6-[2-acetyloxy-2-(5-oxo-2H-furan-3-yl)ethyl]-6,7-dimethyl-1,3,4,5,5a,7,8,9-octahydronaphtho[4,4a-b]oxet-5-yl] (E)-2-methylbut-2-enoate

C31H42O11 — CID 101427645

IUPAC[(2aR,5aS,6R,7S,9aS)-9-acetyloxy-2a-(acetyloxymethyl)-6-[2-acetyloxy-2-(5-oxo-2H-furan-3-yl)ethyl]-6,7-dimethyl-1,3,4,5,5a,7,8,9-octahydronaphtho[4,4a-b]oxet-5-yl] (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)OC1CC[C@@]2(COC(C)=O)OC[C@@]23C(OC(C)=O)C[C@H](C)[C@@](C)(CC(OC(C)=O)C2=CC(=O)OC2)[C@H]13
InChIInChI=1S/C31H42O11/c1-8-17(2)28(36)42-23-9-10-30(15-38-19(4)32)31(16-39-30)25(41-21(6)34)11-18(3)29(7,27(23)31)13-24(40-20(5)33)22-12-26(35)37-14-22/h8,12,18,23-25,27H,9-11,13-16H2,1-7H3/b17-8+/t18-,23?,24?,25?,27-,29+,30-,31-/m0/s1
InChIKeyJEVNDZNEFODAAI-UPWGLCNDSA-N
MW590.67 g/mol
LogP3.38
Rot. Bonds9

About [(2aR,5aS,6R,7S,9aS)-9-acetyloxy-2a-(acetyloxymethyl)-6-[2-acetyloxy-2-(5-oxo-2H-furan-3-yl)ethyl]-6,7-dimethyl-1,3,4,5,5a,7,8,9-octahydronaphtho[4,4a-b]oxet-5-yl] (E)-2-methylbut-2-enoate

[(2aR,5aS,6R,7S,9aS)-9-acetyloxy-2a-(acetyloxymethyl)-6-[2-acetyloxy-2-(5-oxo-2H-furan-3-yl)ethyl]-6,7-dimethyl-1,3,4,5,5a,7,8,9-octahydronaphtho[4,4a-b]oxet-5-yl] (E)-2-methylbut-2-enoate (PubChem CID 101427645) has the molecular formula C31H42O11 and a molecular weight of 590.67 g/mol. Its IUPAC name is [(2aR,5aS,6R,7S,9aS)-9-acetyloxy-2a-(acetyloxymethyl)-6-[2-acetyloxy-2-(5-oxo-2H-furan-3-yl)ethyl]-6,7-dimethyl-1,3,4,5,5a,7,8,9-octahydronaphtho[4,4a-b]oxet-5-yl] (E)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(2aR,5aS,6R,7S,9aS)-9-acetyloxy-2a-(acetyloxymethyl)-6-[2-acetyloxy-2-(5-oxo-2H-furan-3-yl)ethyl]-6,7-dimethyl-1,3,4,5,5a,7,8,9-octahydronaphtho[4,4a-b]oxet-5-yl] (E)-2-methylbut-2-enoate
PubChem CID101427645
Molecular FormulaC31H42O11
Molecular Weight590.67 g/mol
Exact Mass590.27
IUPAC Name[(2aR,5aS,6R,7S,9aS)-9-acetyloxy-2a-(acetyloxymethyl)-6-[2-acetyloxy-2-(5-oxo-2H-furan-3-yl)ethyl]-6,7-dimethyl-1,3,4,5,5a,7,8,9-octahydronaphtho[4,4a-b]oxet-5-yl] (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)OC1CC[C@@]2(COC(C)=O)OC[C@@]23C(OC(C)=O)C[C@H](C)[C@@](C)(CC(OC(C)=O)C2=CC(=O)OC2)[C@H]13
InChIInChI=1S/C31H42O11/c1-8-17(2)28(36)42-23-9-10-30(15-38-19(4)32)31(16-39-30)25(41-21(6)34)11-18(3)29(7,27(23)31)13-24(40-20(5)33)22-12-26(35)37-14-22/h8,12,18,23-25,27H,9-11,13-16H2,1-7H3/b17-8+/t18-,23?,24?,25?,27-,29+,30-,31-/m0/s1
InChIKeyJEVNDZNEFODAAI-UPWGLCNDSA-N
XLogP3.38
TPSA140.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.67
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(2aR,5aS,6R,7S,9aS)-9-acetyloxy-2a-(acetyloxymethyl)-6-[2-acetyloxy-2-(5-oxo-2H-furan-3-yl)ethyl]-6,7-dimethyl-1,3,4,5,5a,7,8,9-octahydronaphtho[4,4a-b]oxet-5-yl] (E)-2-methylbut-2-enoate with MolForge

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Related Compounds

[2-[4-acetyloxy-4a-(acetyloxymethyl)-1,2-dimethyl-8-(2-methylbut-2-enoyloxy)spiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxirane]-1-yl]-1-(5-oxo-2H-furan-3-yl)ethyl] 2-methylbutanoate
CID 72730332
[(1R,4R,4aR,5S,7R,8S,8aR)-5-acetyloxy-4a-(acetyloxymethyl)-8-[(2S)-2-acetyloxy-2-(5-oxo-2H-furan-3-yl)ethyl]-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-1-yl] (2S)-2-methylbutanoate
CID 14314156
[(1R,4R,4aR,5S,7R,8S,8aR)-5-acetyloxy-4a-(acetyloxymethyl)-7,8-dimethyl-8-[(2S)-2-(2-methylpropanoyloxy)-2-(5-oxo-2H-furan-3-yl)ethyl]spiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-1-yl] 2-methylpropanoate
CID 163078154
[(4R,4aR,5S,7R,8S,8aR)-5-acetyloxy-8-[(2S)-2-acetyloxy-2-(5-oxo-2H-furan-3-yl)ethyl]-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate
CID 177378206
[(4R,4aR,5S,7R,8S,8aR)-5-acetyloxy-8-[(2S)-2-hydroxy-2-(5-oxo-2H-furan-3-yl)ethyl]-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl 2-methylbut-2-enoate
CID 162900526
[5-acetyloxy-8-[2-hydroxy-2-(5-oxo-2H-furan-3-yl)ethyl]-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate
CID 72777805
[(1R,3R,4R,4aR,5R,7S,8S,8aS)-1,3,5-triacetyloxy-7,8-dimethyl-8-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl (E)-2-methylbut-2-enoate
CID 162969927
[8-acetyloxy-8a-(acetyloxymethyl)-5,6-dimethyl-4-oxo-5-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[2,3,4a,6,7,8-hexahydronaphthalene-1,2'-oxirane]-2-yl] 2-methylbutanoate
CID 5251264
[8-acetyloxy-5,6-dimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[1,3,4,4a,6,7,8,8a-octahydronaphthalene-2,2'-oxirane]-1-yl]methyl acetate
CID 162973082
[(1R,3R,4R,4aS,8aR)-3,4,8,8a-tetramethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-1,2,3,4a,5,6-hexahydronaphthalen-1-yl] (Z)-2-methylbut-2-enoate
CID 101297701
[(1R,3R,4R,4aS,6R,8aR)-6-hydroxy-3,4,8,8a-tetramethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-1,2,3,4a,5,6-hexahydronaphthalen-1-yl] (E)-2-methylbut-2-enoate
CID 162974831
[(2S,3S,6S)-2-(acetyloxymethyl)-2,6-dimethyl-6-[(1R,3R,6R)-6-methyl-2-oxo-7-oxabicyclo[4.1.0]heptan-3-yl]oxan-3-yl] 2-methylbut-2-enoate
CID 162950630

Frequently Asked Questions

What is the IUPAC name of [(2aR,5aS,6R,7S,9aS)-9-acetyloxy-2a-(acetyloxymethyl)-6-[2-acetyloxy-2-(5-oxo-2H-furan-3-yl)ethyl]-6,7-dimethyl-1,3,4,5,5a,7,8,9-octahydronaphtho[4,4a-b]oxet-5-yl] (E)-2-methylbut-2-enoate?
The IUPAC name of [(2aR,5aS,6R,7S,9aS)-9-acetyloxy-2a-(acetyloxymethyl)-6-[2-acetyloxy-2-(5-oxo-2H-furan-3-yl)ethyl]-6,7-dimethyl-1,3,4,5,5a,7,8,9-octahydronaphtho[4,4a-b]oxet-5-yl] (E)-2-methylbut-2-enoate (CID 101427645) is [(2aR,5aS,6R,7S,9aS)-9-acetyloxy-2a-(acetyloxymethyl)-6-[2-acetyloxy-2-(5-oxo-2H-furan-3-yl)ethyl]-6,7-dimethyl-1,3,4,5,5a,7,8,9-octahydronaphtho[4,4a-b]oxet-5-yl] (E)-2-methylbut-2-enoate.
What is the SMILES notation for [(2aR,5aS,6R,7S,9aS)-9-acetyloxy-2a-(acetyloxymethyl)-6-[2-acetyloxy-2-(5-oxo-2H-furan-3-yl)ethyl]-6,7-dimethyl-1,3,4,5,5a,7,8,9-octahydronaphtho[4,4a-b]oxet-5-yl] (E)-2-methylbut-2-enoate?
The canonical SMILES for [(2aR,5aS,6R,7S,9aS)-9-acetyloxy-2a-(acetyloxymethyl)-6-[2-acetyloxy-2-(5-oxo-2H-furan-3-yl)ethyl]-6,7-dimethyl-1,3,4,5,5a,7,8,9-octahydronaphtho[4,4a-b]oxet-5-yl] (E)-2-methylbut-2-enoate is C/C=C(\C)C(=O)OC1CC[C@@]2(COC(C)=O)OC[C@@]23C(OC(C)=O)C[C@H](C)[C@@](C)(CC(OC(C)=O)C2=CC(=O)OC2)[C@H]13.
What is the InChIKey of [(2aR,5aS,6R,7S,9aS)-9-acetyloxy-2a-(acetyloxymethyl)-6-[2-acetyloxy-2-(5-oxo-2H-furan-3-yl)ethyl]-6,7-dimethyl-1,3,4,5,5a,7,8,9-octahydronaphtho[4,4a-b]oxet-5-yl] (E)-2-methylbut-2-enoate?
The InChIKey is JEVNDZNEFODAAI-UPWGLCNDSA-N. The full InChI is InChI=1S/C31H42O11/c1-8-17(2)28(36)42-23-9-10-30(15-38-19(4)32)31(16-39-30)25(41-21(6)34)11-18(3)29(7,27(23)31)13-24(40-20(5)33)22-12-26(35)37-14-22/h8,12,18,23-25,27H,9-11,13-16H2,1-7H3/b17-8+/t18-,23?,24?,25?,27-,29+,30-,31-/m0/s1.
What are the key properties of [(2aR,5aS,6R,7S,9aS)-9-acetyloxy-2a-(acetyloxymethyl)-6-[2-acetyloxy-2-(5-oxo-2H-furan-3-yl)ethyl]-6,7-dimethyl-1,3,4,5,5a,7,8,9-octahydronaphtho[4,4a-b]oxet-5-yl] (E)-2-methylbut-2-enoate?
[(2aR,5aS,6R,7S,9aS)-9-acetyloxy-2a-(acetyloxymethyl)-6-[2-acetyloxy-2-(5-oxo-2H-furan-3-yl)ethyl]-6,7-dimethyl-1,3,4,5,5a,7,8,9-octahydronaphtho[4,4a-b]oxet-5-yl] (E)-2-methylbut-2-enoate has a molecular weight of 590.67 g/mol, XLogP of 3.38, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2aR,5aS,6R,7S,9aS)-9-acetyloxy-2a-(acetyloxymethyl)-6-[2-acetyloxy-2-(5-oxo-2H-furan-3-yl)ethyl]-6,7-dimethyl-1,3,4,5,5a,7,8,9-octahydronaphtho[4,4a-b]oxet-5-yl] (E)-2-methylbut-2-enoate is sourced from PubChem (CID 101427645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).