[(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

C35H42O11 — CID 10189585

IUPAC[(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
SMILESCCC(=O)O[C@@H]1CC[C@@]2(C)C(CC[C@]3(CO3)[C@@H]2C/C=C2/C(=O)OC[C@H]2OC(=O)/C=C/c2ccc3c(c2)OCO3)[C@]1(C)COC(C)=O
InChIInChI=1S/C35H42O11/c1-5-30(37)46-29-13-14-33(3)27(34(29,4)18-41-21(2)36)12-15-35(19-44-35)28(33)10-8-23-26(17-40-32(23)39)45-31(38)11-7-22-6-9-24-25(16-22)43-20-42-24/h6-9,11,16,26-29H,5,10,12-15,17-20H2,1-4H3/b11-7+,23-8+/t26-,27?,28-,29-,33+,34+,35+/m1/s1
InChIKeyAYBNEYNCZIBRIN-XQZYXXSRSA-N
MW638.71 g/mol
LogP4.70
Rot. Bonds9

About [(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

[(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 (PubChem CID 10189585) has the molecular formula C35H42O11 and a molecular weight of 638.71 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID10189585
Molecular FormulaC35H42O11
Molecular Weight638.71 g/mol
Exact Mass638.27
IUPAC Name[(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
SMILESCCC(=O)O[C@@H]1CC[C@@]2(C)C(CC[C@]3(CO3)[C@@H]2C/C=C2/C(=O)OC[C@H]2OC(=O)/C=C/c2ccc3c(c2)OCO3)[C@]1(C)COC(C)=O
InChIInChI=1S/C35H42O11/c1-5-30(37)46-29-13-14-33(3)27(34(29,4)18-41-21(2)36)12-15-35(19-44-35)28(33)10-8-23-26(17-40-32(23)39)45-31(38)11-7-22-6-9-24-25(16-22)43-20-42-24/h6-9,11,16,26-29H,5,10,12-15,17-20H2,1-4H3/b11-7+,23-8+/t26-,27?,28-,29-,33+,34+,35+/m1/s1
InChIKeyAYBNEYNCZIBRIN-XQZYXXSRSA-N
XLogP4.70
TPSA136.19 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.71
LogP ≤ 54.70
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(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 with MolForge

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Related Compounds

[(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
[(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
[(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
(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
(1S,2R,4aS,5R,8aS)-2-acetyloxy-5-[(2E)-2-[(4S)-4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-2-oxooxolan-3-ylidene]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
CID 71624253
[(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] (E)-3-phenylprop-2-enoate
CID 10299490
(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
[(3S,4E)-4-[2-[(4aR,6aS,7R,10aS,10bR)-3,3,6a,10b-tetramethyl-8-methylidene-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxin-7-yl]ethylidene]-5-oxooxolan-3-yl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 42646331
[(1S,3R,8R,10R,11R,12R,15R,16R,17S)-5,12,16-trimethyl-6-oxo-15-propanoyloxy-2,7,9-trioxahexacyclo[9.8.0.01,3.04,8.08,10.012,17]nonadec-4-en-16-yl]methyl propanoate
CID 132531452
[(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCC(=O)O[C@@H]1CC[C@@]2(C)C(CC[C@]3(CO3)[C@@H]2C/C=C2/C(=O)OC[C@H]2OC(=O)/C=C/c2ccc3c(c2)OCO3)[C@]1(C)COC(C)=O.
What is the InChIKey of [(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?
The InChIKey is AYBNEYNCZIBRIN-XQZYXXSRSA-N. The full InChI is InChI=1S/C35H42O11/c1-5-30(37)46-29-13-14-33(3)27(34(29,4)18-41-21(2)36)12-15-35(19-44-35)28(33)10-8-23-26(17-40-32(23)39)45-31(38)11-7-22-6-9-24-25(16-22)43-20-42-24/h6-9,11,16,26-29H,5,10,12-15,17-20H2,1-4H3/b11-7+,23-8+/t26-,27?,28-,29-,33+,34+,35+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 638.71 g/mol, XLogP of 4.70, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 10189585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).