[(1R,2R,4aS)-2-acetyloxy-5-[(2E)-2-[(4S)-4-methoxy-2-oxooxolan-3-ylidene]ethyl]-1,4a-dimethylspiro[3,4,5,7,8,8a-hexahydro-2H-naphthalene-6,2'-oxirane]-1-yl]methyl acetate

C25H36O8 — CID 142079576

IUPAC[(1R,2R,4aS)-2-acetyloxy-5-[(2E)-2-[(4S)-4-methoxy-2-oxooxolan-3-ylidene]ethyl]-1,4a-dimethylspiro[3,4,5,7,8,8a-hexahydro-2H-naphthalene-6,2'-oxirane]-1-yl]methyl acetate
SMILESCO[C@@H]1COC(=O)/C1=C/CC1C2(CCC3[C@]1(C)CC[C@@H](OC(C)=O)[C@@]3(C)COC(C)=O)CO2
InChIInChI=1S/C25H36O8/c1-15(26)31-13-24(4)19-8-11-25(14-32-25)20(7-6-17-18(29-5)12-30-22(17)28)23(19,3)10-9-21(24)33-16(2)27/h6,18-21H,7-14H2,1-5H3/b17-6+/t18-,19?,20?,21-,23+,24+,25?/m1/s1
InChIKeyGHWKMVZWEXHULV-PFKSFEECSA-N
MW464.56 g/mol
LogP2.97
Rot. Bonds6

About [(1R,2R,4aS)-2-acetyloxy-5-[(2E)-2-[(4S)-4-methoxy-2-oxooxolan-3-ylidene]ethyl]-1,4a-dimethylspiro[3,4,5,7,8,8a-hexahydro-2H-naphthalene-6,2'-oxirane]-1-yl]methyl acetate

[(1R,2R,4aS)-2-acetyloxy-5-[(2E)-2-[(4S)-4-methoxy-2-oxooxolan-3-ylidene]ethyl]-1,4a-dimethylspiro[3,4,5,7,8,8a-hexahydro-2H-naphthalene-6,2'-oxirane]-1-yl]methyl acetate (PubChem CID 142079576) has the molecular formula C25H36O8 and a molecular weight of 464.56 g/mol. Its IUPAC name is [(1R,2R,4aS)-2-acetyloxy-5-[(2E)-2-[(4S)-4-methoxy-2-oxooxolan-3-ylidene]ethyl]-1,4a-dimethylspiro[3,4,5,7,8,8a-hexahydro-2H-naphthalene-6,2'-oxirane]-1-yl]methyl acetate.

Molecular Properties

Compound Name[(1R,2R,4aS)-2-acetyloxy-5-[(2E)-2-[(4S)-4-methoxy-2-oxooxolan-3-ylidene]ethyl]-1,4a-dimethylspiro[3,4,5,7,8,8a-hexahydro-2H-naphthalene-6,2'-oxirane]-1-yl]methyl acetate
PubChem CID142079576
Molecular FormulaC25H36O8
Molecular Weight464.56 g/mol
Exact Mass464.24
IUPAC Name[(1R,2R,4aS)-2-acetyloxy-5-[(2E)-2-[(4S)-4-methoxy-2-oxooxolan-3-ylidene]ethyl]-1,4a-dimethylspiro[3,4,5,7,8,8a-hexahydro-2H-naphthalene-6,2'-oxirane]-1-yl]methyl acetate
SMILESCO[C@@H]1COC(=O)/C1=C/CC1C2(CCC3[C@]1(C)CC[C@@H](OC(C)=O)[C@@]3(C)COC(C)=O)CO2
InChIInChI=1S/C25H36O8/c1-15(26)31-13-24(4)19-8-11-25(14-32-25)20(7-6-17-18(29-5)12-30-22(17)28)23(19,3)10-9-21(24)33-16(2)27/h6,18-21H,7-14H2,1-5H3/b17-6+/t18-,19?,20?,21-,23+,24+,25?/m1/s1
InChIKeyGHWKMVZWEXHULV-PFKSFEECSA-N
XLogP2.97
TPSA100.66 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.56
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1R,2R,4aS)-2-acetyloxy-5-[(2E)-2-[(4S)-4-methoxy-2-oxooxolan-3-ylidene]ethyl]-1,4a-dimethylspiro[3,4,5,7,8,8a-hexahydro-2H-naphthalene-6,2'-oxirane]-1-yl]methyl acetate with MolForge

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Related Compounds

(3E,4S)-3-[2-[(5R,6R,8aS)-6-ethoxy-5-(ethoxymethyl)-5,8a-dimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethylidene]-4-methoxyoxolan-2-one
CID 59897209
(3E,4S)-3-[2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethylidene]-4-methoxyoxolan-2-one
CID 59881735
[(3S,4E)-4-[2-[(1R,2R,5R,6R,8aS)-5-(acetyloxymethyl)-5,8a-dimethyl-6-propanoyloxyspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethylidene]-5-oxooxolan-3-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 10168499
[(3S,4E)-4-[2-[(1R,2R,5R,6R,8aS)-5-(acetyloxymethyl)-5,8a-dimethyl-6-propanoyloxyspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethylidene]-5-oxooxolan-3-yl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 10189585
[(3S)-4-[2-[(2R,5R,6R,8aS)-5,8a-dimethyl-6-propanoyloxy-5-(propanoyloxymethyl)spiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethylidene]-5-oxooxolan-3-yl] 3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 91581938
[(3S,4E)-4-[2-[(2R,5R,6R,8aS)-5,8a-dimethyl-6-propanoyloxy-5-(propanoyloxymethyl)spiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethylidene]-5-oxooxolan-3-yl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 59897208
(3E,4S)-3-[2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethylidene]-4-hydroxyoxolan-2-one
CID 59881734
[(1R,2R,4aS,5R,8aS)-5-[(2E)-2-[(4S)-4-acetyloxy-2-oxooxolan-3-ylidene]ethyl]-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] acetate
CID 57395002
(4S)-3-[2-[(4aR,6aS,10bR)-3,3,6a,10b-tetramethylspiro[1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxine-8,2'-oxirane]-7-yl]ethylidene]-4-hydroxyoxolan-2-one
CID 90916947
[(4Z)-4-[2-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-5-oxooxolan-3-yl] acetate
CID 71589914
[(4Z)-4-[2-[(1R,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-5-oxooxolan-3-yl] acetate
CID 10271833
[(1R,2R,4aR,5R)-2-acetyloxy-1,4a-dimethyl-6-methylidene-5-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate
CID 86578441

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4aS)-2-acetyloxy-5-[(2E)-2-[(4S)-4-methoxy-2-oxooxolan-3-ylidene]ethyl]-1,4a-dimethylspiro[3,4,5,7,8,8a-hexahydro-2H-naphthalene-6,2'-oxirane]-1-yl]methyl acetate?
The IUPAC name of [(1R,2R,4aS)-2-acetyloxy-5-[(2E)-2-[(4S)-4-methoxy-2-oxooxolan-3-ylidene]ethyl]-1,4a-dimethylspiro[3,4,5,7,8,8a-hexahydro-2H-naphthalene-6,2'-oxirane]-1-yl]methyl acetate (CID 142079576) is [(1R,2R,4aS)-2-acetyloxy-5-[(2E)-2-[(4S)-4-methoxy-2-oxooxolan-3-ylidene]ethyl]-1,4a-dimethylspiro[3,4,5,7,8,8a-hexahydro-2H-naphthalene-6,2'-oxirane]-1-yl]methyl acetate.
What is the SMILES notation for [(1R,2R,4aS)-2-acetyloxy-5-[(2E)-2-[(4S)-4-methoxy-2-oxooxolan-3-ylidene]ethyl]-1,4a-dimethylspiro[3,4,5,7,8,8a-hexahydro-2H-naphthalene-6,2'-oxirane]-1-yl]methyl acetate?
The canonical SMILES for [(1R,2R,4aS)-2-acetyloxy-5-[(2E)-2-[(4S)-4-methoxy-2-oxooxolan-3-ylidene]ethyl]-1,4a-dimethylspiro[3,4,5,7,8,8a-hexahydro-2H-naphthalene-6,2'-oxirane]-1-yl]methyl acetate is CO[C@@H]1COC(=O)/C1=C/CC1C2(CCC3[C@]1(C)CC[C@@H](OC(C)=O)[C@@]3(C)COC(C)=O)CO2.
What is the InChIKey of [(1R,2R,4aS)-2-acetyloxy-5-[(2E)-2-[(4S)-4-methoxy-2-oxooxolan-3-ylidene]ethyl]-1,4a-dimethylspiro[3,4,5,7,8,8a-hexahydro-2H-naphthalene-6,2'-oxirane]-1-yl]methyl acetate?
The InChIKey is GHWKMVZWEXHULV-PFKSFEECSA-N. The full InChI is InChI=1S/C25H36O8/c1-15(26)31-13-24(4)19-8-11-25(14-32-25)20(7-6-17-18(29-5)12-30-22(17)28)23(19,3)10-9-21(24)33-16(2)27/h6,18-21H,7-14H2,1-5H3/b17-6+/t18-,19?,20?,21-,23+,24+,25?/m1/s1.
What are the key properties of [(1R,2R,4aS)-2-acetyloxy-5-[(2E)-2-[(4S)-4-methoxy-2-oxooxolan-3-ylidene]ethyl]-1,4a-dimethylspiro[3,4,5,7,8,8a-hexahydro-2H-naphthalene-6,2'-oxirane]-1-yl]methyl acetate?
[(1R,2R,4aS)-2-acetyloxy-5-[(2E)-2-[(4S)-4-methoxy-2-oxooxolan-3-ylidene]ethyl]-1,4a-dimethylspiro[3,4,5,7,8,8a-hexahydro-2H-naphthalene-6,2'-oxirane]-1-yl]methyl acetate has a molecular weight of 464.56 g/mol, XLogP of 2.97, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4aS)-2-acetyloxy-5-[(2E)-2-[(4S)-4-methoxy-2-oxooxolan-3-ylidene]ethyl]-1,4a-dimethylspiro[3,4,5,7,8,8a-hexahydro-2H-naphthalene-6,2'-oxirane]-1-yl]methyl acetate is sourced from PubChem (CID 142079576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).