[(E,2S)-5-[(1R,2R,4aS,8aS)-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]-2-acetyloxy-3-(acetyloxymethyl)pent-3-enyl] acetate

C26H40O7 — CID 162967159

IUPAC[(E,2S)-5-[(1R,2R,4aS,8aS)-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]-2-acetyloxy-3-(acetyloxymethyl)pent-3-enyl] acetate
SMILESCC(=O)OC/C(=C\C[C@H]1[C@]2(CC[C@H]3C(C)(C)CCC[C@@]31C)CO2)[C@@H](COC(C)=O)OC(C)=O
InChIInChI=1S/C26H40O7/c1-17(27)30-14-20(21(33-19(3)29)15-31-18(2)28)8-9-23-25(6)12-7-11-24(4,5)22(25)10-13-26(23)16-32-26/h8,21-23H,7,9-16H2,1-6H3/b20-8+/t21-,22+,23-,25+,26+/m1/s1
InChIKeyUOTXGLUIIGURHP-SCQGWUMDSA-N
MW464.60 g/mol
LogP4.37
Rot. Bonds8

About [(E,2S)-5-[(1R,2R,4aS,8aS)-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]-2-acetyloxy-3-(acetyloxymethyl)pent-3-enyl] acetate

[(E,2S)-5-[(1R,2R,4aS,8aS)-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]-2-acetyloxy-3-(acetyloxymethyl)pent-3-enyl] acetate (PubChem CID 162967159) has the molecular formula C26H40O7 and a molecular weight of 464.60 g/mol. Its IUPAC name is [(E,2S)-5-[(1R,2R,4aS,8aS)-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]-2-acetyloxy-3-(acetyloxymethyl)pent-3-enyl] acetate.

Molecular Properties

Compound Name[(E,2S)-5-[(1R,2R,4aS,8aS)-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]-2-acetyloxy-3-(acetyloxymethyl)pent-3-enyl] acetate
PubChem CID162967159
Molecular FormulaC26H40O7
Molecular Weight464.60 g/mol
Exact Mass464.28
IUPAC Name[(E,2S)-5-[(1R,2R,4aS,8aS)-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]-2-acetyloxy-3-(acetyloxymethyl)pent-3-enyl] acetate
SMILESCC(=O)OC/C(=C\C[C@H]1[C@]2(CC[C@H]3C(C)(C)CCC[C@@]31C)CO2)[C@@H](COC(C)=O)OC(C)=O
InChIInChI=1S/C26H40O7/c1-17(27)30-14-20(21(33-19(3)29)15-31-18(2)28)8-9-23-25(6)12-7-11-24(4,5)22(25)10-13-26(23)16-32-26/h8,21-23H,7,9-16H2,1-6H3/b20-8+/t21-,22+,23-,25+,26+/m1/s1
InChIKeyUOTXGLUIIGURHP-SCQGWUMDSA-N
XLogP4.37
TPSA91.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.60
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(E,2S)-5-[(1R,2R,4aS,8aS)-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]-2-acetyloxy-3-(acetyloxymethyl)pent-3-enyl] acetate with MolForge

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Related Compounds

(2E)-2-[2-[(1R,2S,8aS)-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethylidene]butanedial
CID 5316650
methyl (E)-4-[(1R,2S,4aS,8aS)-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]-2-[(2S)-oxiran-2-yl]but-2-enoate
CID 162926987
2-[(1S,2S,4aR,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl acetate
CID 906658
2-[(1R,2S,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl acetate
CID 40539116
[(E)-5-[(1R,2S,4aR,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl] acetate
CID 162994762
[(1'S,4'aS,8'aS)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,2'-3,4,4a,6,7,8-hexahydro-1H-naphthalene]-1'-yl]methyl acetate
CID 23642987
(4aS,7R,8R,8aS)-8-but-3-enyl-4,4,8a-trimethylspiro[2,3,4a,5,6,8-hexahydro-1H-naphthalene-7,2'-oxirane]
CID 100923260
methyl 5-(5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl)-2-(cyanomethyl)pent-2-enoate
CID 123845857
1-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]propan-2-one
CID 11832362
2,5,5,8a-tetramethyl-1-(2-methylpropyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 162276385
[(1S)-2-[(2S,3S,3aR,5aS,9aS,9bR)-2-formyl-2,3a,6,6,9a-pentamethyl-3,4,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-3-yl]-1-(furan-3-yl)ethyl] acetate
CID 15119527
[2-[(3S,4aR,6aS,10aS,10bR)-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-3-yl]-2-hydroxyethyl] acetate
CID 15226676

Frequently Asked Questions

What is the IUPAC name of [(E,2S)-5-[(1R,2R,4aS,8aS)-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]-2-acetyloxy-3-(acetyloxymethyl)pent-3-enyl] acetate?
The IUPAC name of [(E,2S)-5-[(1R,2R,4aS,8aS)-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]-2-acetyloxy-3-(acetyloxymethyl)pent-3-enyl] acetate (CID 162967159) is [(E,2S)-5-[(1R,2R,4aS,8aS)-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]-2-acetyloxy-3-(acetyloxymethyl)pent-3-enyl] acetate.
What is the SMILES notation for [(E,2S)-5-[(1R,2R,4aS,8aS)-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]-2-acetyloxy-3-(acetyloxymethyl)pent-3-enyl] acetate?
The canonical SMILES for [(E,2S)-5-[(1R,2R,4aS,8aS)-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]-2-acetyloxy-3-(acetyloxymethyl)pent-3-enyl] acetate is CC(=O)OC/C(=C\C[C@H]1[C@]2(CC[C@H]3C(C)(C)CCC[C@@]31C)CO2)[C@@H](COC(C)=O)OC(C)=O.
What is the InChIKey of [(E,2S)-5-[(1R,2R,4aS,8aS)-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]-2-acetyloxy-3-(acetyloxymethyl)pent-3-enyl] acetate?
The InChIKey is UOTXGLUIIGURHP-SCQGWUMDSA-N. The full InChI is InChI=1S/C26H40O7/c1-17(27)30-14-20(21(33-19(3)29)15-31-18(2)28)8-9-23-25(6)12-7-11-24(4,5)22(25)10-13-26(23)16-32-26/h8,21-23H,7,9-16H2,1-6H3/b20-8+/t21-,22+,23-,25+,26+/m1/s1.
What are the key properties of [(E,2S)-5-[(1R,2R,4aS,8aS)-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]-2-acetyloxy-3-(acetyloxymethyl)pent-3-enyl] acetate?
[(E,2S)-5-[(1R,2R,4aS,8aS)-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]-2-acetyloxy-3-(acetyloxymethyl)pent-3-enyl] acetate has a molecular weight of 464.60 g/mol, XLogP of 4.37, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2S)-5-[(1R,2R,4aS,8aS)-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]-2-acetyloxy-3-(acetyloxymethyl)pent-3-enyl] acetate is sourced from PubChem (CID 162967159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).