[(1R,2S,4aR,5S,6R,8S,8aR)-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] (2S)-2-methylbutanoate

C29H40O10 — CID 21123571

IUPAC[(1R,2S,4aR,5S,6R,8S,8aR)-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] (2S)-2-methylbutanoate
SMILESCC[C@H](C)C(=O)O[C@H]1CC(=O)[C@@H]2[C@@](C)(CCC3=CC(=O)OC3)[C@H](C)C[C@H](OC(C)=O)[C@@]2(COC(C)=O)[C@@]12CO2
InChIInChI=1S/C29H40O10/c1-7-16(2)26(34)39-23-12-21(32)25-27(6,9-8-20-11-24(33)35-13-20)17(3)10-22(38-19(5)31)28(25,14-36-18(4)30)29(23)15-37-29/h11,16-17,22-23,25H,7-10,12-15H2,1-6H3/t16-,17+,22-,23-,25+,27-,28+,29+/m0/s1
InChIKeyXUXQPEZRTLXTOS-HSOKWXGPSA-N
MW548.63 g/mol
LogP3.09
Rot. Bonds9

About [(1R,2S,4aR,5S,6R,8S,8aR)-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] (2S)-2-methylbutanoate

[(1R,2S,4aR,5S,6R,8S,8aR)-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] (2S)-2-methylbutanoate (PubChem CID 21123571) has the molecular formula C29H40O10 and a molecular weight of 548.63 g/mol. Its IUPAC name is [(1R,2S,4aR,5S,6R,8S,8aR)-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] (2S)-2-methylbutanoate.

Molecular Properties

Compound Name[(1R,2S,4aR,5S,6R,8S,8aR)-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] (2S)-2-methylbutanoate
PubChem CID21123571
Molecular FormulaC29H40O10
Molecular Weight548.63 g/mol
Exact Mass548.26
IUPAC Name[(1R,2S,4aR,5S,6R,8S,8aR)-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] (2S)-2-methylbutanoate
SMILESCC[C@H](C)C(=O)O[C@H]1CC(=O)[C@@H]2[C@@](C)(CCC3=CC(=O)OC3)[C@H](C)C[C@H](OC(C)=O)[C@@]2(COC(C)=O)[C@@]12CO2
InChIInChI=1S/C29H40O10/c1-7-16(2)26(34)39-23-12-21(32)25-27(6,9-8-20-11-24(33)35-13-20)17(3)10-22(38-19(5)31)28(25,14-36-18(4)30)29(23)15-37-29/h11,16-17,22-23,25H,7-10,12-15H2,1-6H3/t16-,17+,22-,23-,25+,27-,28+,29+/m0/s1
InChIKeyXUXQPEZRTLXTOS-HSOKWXGPSA-N
XLogP3.09
TPSA134.80 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.63
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1R,2S,4aR,5S,6R,8S,8aR)-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] (2S)-2-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4aR,5S,6R,8S,8aR)-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] (2S)-2-methylbutanoate?
The IUPAC name of [(1R,2S,4aR,5S,6R,8S,8aR)-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] (2S)-2-methylbutanoate (CID 21123571) is [(1R,2S,4aR,5S,6R,8S,8aR)-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] (2S)-2-methylbutanoate.
What is the SMILES notation for [(1R,2S,4aR,5S,6R,8S,8aR)-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] (2S)-2-methylbutanoate?
The canonical SMILES for [(1R,2S,4aR,5S,6R,8S,8aR)-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] (2S)-2-methylbutanoate is CC[C@H](C)C(=O)O[C@H]1CC(=O)[C@@H]2[C@@](C)(CCC3=CC(=O)OC3)[C@H](C)C[C@H](OC(C)=O)[C@@]2(COC(C)=O)[C@@]12CO2.
What is the InChIKey of [(1R,2S,4aR,5S,6R,8S,8aR)-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] (2S)-2-methylbutanoate?
The InChIKey is XUXQPEZRTLXTOS-HSOKWXGPSA-N. The full InChI is InChI=1S/C29H40O10/c1-7-16(2)26(34)39-23-12-21(32)25-27(6,9-8-20-11-24(33)35-13-20)17(3)10-22(38-19(5)31)28(25,14-36-18(4)30)29(23)15-37-29/h11,16-17,22-23,25H,7-10,12-15H2,1-6H3/t16-,17+,22-,23-,25+,27-,28+,29+/m0/s1.
What are the key properties of [(1R,2S,4aR,5S,6R,8S,8aR)-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] (2S)-2-methylbutanoate?
[(1R,2S,4aR,5S,6R,8S,8aR)-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] (2S)-2-methylbutanoate has a molecular weight of 548.63 g/mol, XLogP of 3.09, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4aR,5S,6R,8S,8aR)-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] (2S)-2-methylbutanoate is sourced from PubChem (CID 21123571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).