[(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

C36H44O11 — CID 91581938

IUPAC[(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
SMILESCCC(=O)OC[C@@]1(C)C2CC[C@]3(CO3)C(CC=C3C(=O)OC[C@H]3OC(=O)C=Cc3ccc4c(c3)OCO4)[C@@]2(C)CC[C@H]1OC(=O)CC
InChIInChI=1S/C36H44O11/c1-5-30(37)42-19-35(4)27-13-16-36(20-45-36)28(34(27,3)15-14-29(35)47-31(38)6-2)11-9-23-26(18-41-33(23)40)46-32(39)12-8-22-7-10-24-25(17-22)44-21-43-24/h7-10,12,17,26-29H,5-6,11,13-16,18-21H2,1-4H3/t26-,27?,28?,29-,34+,35+,36+/m1/s1
InChIKeyLSHBEQJYDUIMBL-LPPLRPRDSA-N
MW652.74 g/mol
LogP5.09
Rot. Bonds10

About [(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

[(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 (PubChem CID 91581938) has the molecular formula C36H44O11 and a molecular weight of 652.74 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID91581938
Molecular FormulaC36H44O11
Molecular Weight652.74 g/mol
Exact Mass652.29
IUPAC Name[(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
SMILESCCC(=O)OC[C@@]1(C)C2CC[C@]3(CO3)C(CC=C3C(=O)OC[C@H]3OC(=O)C=Cc3ccc4c(c3)OCO4)[C@@]2(C)CC[C@H]1OC(=O)CC
InChIInChI=1S/C36H44O11/c1-5-30(37)42-19-35(4)27-13-16-36(20-45-36)28(34(27,3)15-14-29(35)47-31(38)6-2)11-9-23-26(18-41-33(23)40)46-32(39)12-8-22-7-10-24-25(17-22)44-21-43-24/h7-10,12,17,26-29H,5-6,11,13-16,18-21H2,1-4H3/t26-,27?,28?,29-,34+,35+,36+/m1/s1
InChIKeyLSHBEQJYDUIMBL-LPPLRPRDSA-N
XLogP5.09
TPSA136.19 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500652.74
LogP ≤ 55.09
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)-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 with MolForge

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Related Compounds

[(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-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 10189585
[(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
[(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
[(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
[(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)-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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCC(=O)OC[C@@]1(C)C2CC[C@]3(CO3)C(CC=C3C(=O)OC[C@H]3OC(=O)C=Cc3ccc4c(c3)OCO4)[C@@]2(C)CC[C@H]1OC(=O)CC.
What is the InChIKey of [(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?
The InChIKey is LSHBEQJYDUIMBL-LPPLRPRDSA-N. The full InChI is InChI=1S/C36H44O11/c1-5-30(37)42-19-35(4)27-13-16-36(20-45-36)28(34(27,3)15-14-29(35)47-31(38)6-2)11-9-23-26(18-41-33(23)40)46-32(39)12-8-22-7-10-24-25(17-22)44-21-43-24/h7-10,12,17,26-29H,5-6,11,13-16,18-21H2,1-4H3/t26-,27?,28?,29-,34+,35+,36+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 652.74 g/mol, XLogP of 5.09, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 91581938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).