(3E,4S)-3-[2-[(4aR,6aS,7R,10aS,10bR)-3-(1,3-diphenylpyrazol-4-yl)-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

C36H40N2O5 — CID 175678391

IUPAC(3E,4S)-3-[2-[(4aR,6aS,7R,10aS,10bR)-3-(1,3-diphenylpyrazol-4-yl)-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
SMILESC=C1CC[C@@H]2[C@]3(C)COC(c4cn(-c5ccccc5)nc4-c4ccccc4)O[C@@H]3CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@H]1O
InChIInChI=1S/C36H40N2O5/c1-23-14-17-30-35(2,28(23)16-15-26-29(39)21-41-33(26)40)19-18-31-36(30,3)22-42-34(43-31)27-20-38(25-12-8-5-9-13-25)37-32(27)24-10-6-4-7-11-24/h4-13,15,20,28-31,34,39H,1,14,16-19,21-22H2,2-3H3/b26-15+/t28-,29-,30+,31-,34?,35+,36+/m1/s1
InChIKeyDGNDYHIVQTYOHI-LXDQGWKQSA-N
MW580.73 g/mol
LogP6.58
Rot. Bonds5

About (3E,4S)-3-[2-[(4aR,6aS,7R,10aS,10bR)-3-(1,3-diphenylpyrazol-4-yl)-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

(3E,4S)-3-[2-[(4aR,6aS,7R,10aS,10bR)-3-(1,3-diphenylpyrazol-4-yl)-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 (PubChem CID 175678391) has the molecular formula C36H40N2O5 and a molecular weight of 580.73 g/mol. Its IUPAC name is (3E,4S)-3-[2-[(4aR,6aS,7R,10aS,10bR)-3-(1,3-diphenylpyrazol-4-yl)-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.

Molecular Properties

Compound Name(3E,4S)-3-[2-[(4aR,6aS,7R,10aS,10bR)-3-(1,3-diphenylpyrazol-4-yl)-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
PubChem CID175678391
Molecular FormulaC36H40N2O5
Molecular Weight580.73 g/mol
Exact Mass580.29
IUPAC Name(3E,4S)-3-[2-[(4aR,6aS,7R,10aS,10bR)-3-(1,3-diphenylpyrazol-4-yl)-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
SMILESC=C1CC[C@@H]2[C@]3(C)COC(c4cn(-c5ccccc5)nc4-c4ccccc4)O[C@@H]3CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@H]1O
InChIInChI=1S/C36H40N2O5/c1-23-14-17-30-35(2,28(23)16-15-26-29(39)21-41-33(26)40)19-18-31-36(30,3)22-42-34(43-31)27-20-38(25-12-8-5-9-13-25)37-32(27)24-10-6-4-7-11-24/h4-13,15,20,28-31,34,39H,1,14,16-19,21-22H2,2-3H3/b26-15+/t28-,29-,30+,31-,34?,35+,36+/m1/s1
InChIKeyDGNDYHIVQTYOHI-LXDQGWKQSA-N
XLogP6.58
TPSA82.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.73
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3E,4S)-3-[2-[(4aR,6aS,7R,10aS,10bR)-3-(1,3-diphenylpyrazol-4-yl)-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 with MolForge

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Related Compounds

(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
(3Z,4R)-3-[2-[(1R,4aR,5R,6S,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-4-hydroxyoxolan-2-one
CID 99719589
(3E)-3-[2-[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-4-hydroxyoxolan-2-one
CID 91980716
(3E,4S)-3-[2-[(1R,4aS,5S,8aS)-5-ethyl-5,8a-dimethyl-2-methylidene-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]ethylidene]-4-hydroxyoxolan-2-one
CID 157440268
[(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
[(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
4-[2-[3-(furan-2-yl)-6a,10b-dimethyl-8-methylidene-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxin-7-yl]-1-phenylsulfanylethyl]-2H-furan-5-one
CID 172990730
[(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
4-[2-[5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-6-sulfooxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-5-oxooxolane-3-sulfonic acid
CID 85411083
4-[(E)-2-[(3R,4aR,6aR,7R,10aS,10bR)-3-(furan-2-yl)-6a,10b-dimethyl-8-methylidene-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxin-7-yl]ethenyl]-2H-furan-5-one
CID 71712739
[(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
[(1R,4aS,5R,8aS)-5-[(2E)-2-[4-(diformylamino)-2-oxooxolan-3-ylidene]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl hydrogen sulfite
CID 145069488

Frequently Asked Questions

What is the IUPAC name of (3E,4S)-3-[2-[(4aR,6aS,7R,10aS,10bR)-3-(1,3-diphenylpyrazol-4-yl)-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?
The IUPAC name of (3E,4S)-3-[2-[(4aR,6aS,7R,10aS,10bR)-3-(1,3-diphenylpyrazol-4-yl)-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 175678391) is (3E,4S)-3-[2-[(4aR,6aS,7R,10aS,10bR)-3-(1,3-diphenylpyrazol-4-yl)-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.
What is the SMILES notation for (3E,4S)-3-[2-[(4aR,6aS,7R,10aS,10bR)-3-(1,3-diphenylpyrazol-4-yl)-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?
The canonical SMILES for (3E,4S)-3-[2-[(4aR,6aS,7R,10aS,10bR)-3-(1,3-diphenylpyrazol-4-yl)-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 is C=C1CC[C@@H]2[C@]3(C)COC(c4cn(-c5ccccc5)nc4-c4ccccc4)O[C@@H]3CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@H]1O.
What is the InChIKey of (3E,4S)-3-[2-[(4aR,6aS,7R,10aS,10bR)-3-(1,3-diphenylpyrazol-4-yl)-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?
The InChIKey is DGNDYHIVQTYOHI-LXDQGWKQSA-N. The full InChI is InChI=1S/C36H40N2O5/c1-23-14-17-30-35(2,28(23)16-15-26-29(39)21-41-33(26)40)19-18-31-36(30,3)22-42-34(43-31)27-20-38(25-12-8-5-9-13-25)37-32(27)24-10-6-4-7-11-24/h4-13,15,20,28-31,34,39H,1,14,16-19,21-22H2,2-3H3/b26-15+/t28-,29-,30+,31-,34?,35+,36+/m1/s1.
What are the key properties of (3E,4S)-3-[2-[(4aR,6aS,7R,10aS,10bR)-3-(1,3-diphenylpyrazol-4-yl)-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?
(3E,4S)-3-[2-[(4aR,6aS,7R,10aS,10bR)-3-(1,3-diphenylpyrazol-4-yl)-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 has a molecular weight of 580.73 g/mol, XLogP of 6.58, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,4S)-3-[2-[(4aR,6aS,7R,10aS,10bR)-3-(1,3-diphenylpyrazol-4-yl)-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 is sourced from PubChem (CID 175678391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).