[(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

C32H39NO8 — CID 42646331

IUPAC[(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
SMILESC=C1CC[C@@H]2[C@]3(C)COC(C)(C)O[C@@H]3CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@H]1OC(=O)/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C32H39NO8/c1-20-6-14-26-31(4,17-16-27-32(26,5)19-39-30(2,3)41-27)24(20)13-12-23-25(18-38-29(23)35)40-28(34)15-9-21-7-10-22(11-8-21)33(36)37/h7-12,15,24-27H,1,6,13-14,16-19H2,2-5H3/b15-9+,23-12+/t24-,25-,26+,27-,31+,32+/m1/s1
InChIKeyKJUWETDFODQKCT-RXHZGNQPSA-N
MW565.66 g/mol
LogP5.93
Rot. Bonds6

About [(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

[(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 (PubChem CID 42646331) has the molecular formula C32H39NO8 and a molecular weight of 565.66 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID42646331
Molecular FormulaC32H39NO8
Molecular Weight565.66 g/mol
Exact Mass565.27
IUPAC Name[(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
SMILESC=C1CC[C@@H]2[C@]3(C)COC(C)(C)O[C@@H]3CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@H]1OC(=O)/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C32H39NO8/c1-20-6-14-26-31(4,17-16-27-32(26,5)19-39-30(2,3)41-27)24(20)13-12-23-25(18-38-29(23)35)40-28(34)15-9-21-7-10-22(11-8-21)33(36)37/h7-12,15,24-27H,1,6,13-14,16-19H2,2-5H3/b15-9+,23-12+/t24-,25-,26+,27-,31+,32+/m1/s1
InChIKeyKJUWETDFODQKCT-RXHZGNQPSA-N
XLogP5.93
TPSA114.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.66
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(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 with MolForge

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Related Compounds

[(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
[(3S,4E)-4-[2-[(1R,4aS,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-(furan-2-yl)prop-2-enoate
CID 46906634
[(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
[(3S,4E)-4-[2-[(1R,4aS,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] benzoate
CID 71625905
[(4E)-4-[2-[(1S,5R,8aR)-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] propanoate
CID 59876534
(E)-4-[(4aR,6aS,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]-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoic acid
CID 138968421
4-[(1S)-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]-1-hydroxyethyl]-2H-furan-5-one
CID 101362366
[(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
3-[2-[4b,10a-dimethyl-2-methylidene-7-(3-nitrophenyl)-3,4,4a,5,6,7,8,8a,9,10-decahydro-1H-phenanthren-1-yl]ethylidene]-4-hydroxyoxolan-2-one
CID 123652244
4-[2-[(4aR,6aR,7S,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]-1-ethylsulfanylethyl]-2H-furan-5-one
CID 59070372
(3E,4S)-3-[2-[(4aR,6aS,7R,10bR)-6a,10b-dimethyl-8-methylidene-3-(4-prop-2-ynoxyphenyl)-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxin-7-yl]ethylidene]-4-hydroxyoxolan-2-one
CID 139234196
(3E,4S)-3-[2-[(4aR,6aS,7R,10aS,10bR)-3-(2,4-dihydroxyphenyl)-6a,10b-dimethyl-8-methylidene-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxin-7-yl]ethylidene]-4-hydroxyoxolan-2-one
CID 70684868

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C1CC[C@@H]2[C@]3(C)COC(C)(C)O[C@@H]3CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@H]1OC(=O)/C=C/c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [(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?
The InChIKey is KJUWETDFODQKCT-RXHZGNQPSA-N. The full InChI is InChI=1S/C32H39NO8/c1-20-6-14-26-31(4,17-16-27-32(26,5)19-39-30(2,3)41-27)24(20)13-12-23-25(18-38-29(23)35)40-28(34)15-9-21-7-10-22(11-8-21)33(36)37/h7-12,15,24-27H,1,6,13-14,16-19H2,2-5H3/b15-9+,23-12+/t24-,25-,26+,27-,31+,32+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 565.66 g/mol, XLogP of 5.93, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 42646331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).