(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

C30H36O6 — CID 139234196

IUPAC(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
SMILESC#CCOc1ccc(C2OC[C@@]3(C)C4CCC(=C)[C@@H](C/C=C5/C(=O)OC[C@H]5O)[C@]4(C)CC[C@H]3O2)cc1
InChIInChI=1S/C30H36O6/c1-5-16-33-21-9-7-20(8-10-21)28-35-18-30(4)25-13-6-19(2)23(29(25,3)15-14-26(30)36-28)12-11-22-24(31)17-34-27(22)32/h1,7-11,23-26,28,31H,2,6,12-18H2,3-4H3/b22-11+/t23-,24-,25?,26-,28?,29+,30+/m1/s1
InChIKeyWJLZKBPDYFBFIO-LYFZCXBVSA-N
MW492.61 g/mol
LogP4.74
Rot. Bonds5

About (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

(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 (PubChem CID 139234196) has the molecular formula C30H36O6 and a molecular weight of 492.61 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID139234196
Molecular FormulaC30H36O6
Molecular Weight492.61 g/mol
Exact Mass492.25
IUPAC Name(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
SMILESC#CCOc1ccc(C2OC[C@@]3(C)C4CCC(=C)[C@@H](C/C=C5/C(=O)OC[C@H]5O)[C@]4(C)CC[C@H]3O2)cc1
InChIInChI=1S/C30H36O6/c1-5-16-33-21-9-7-20(8-10-21)28-35-18-30(4)25-13-6-19(2)23(29(25,3)15-14-26(30)36-28)12-11-22-24(31)17-34-27(22)32/h1,7-11,23-26,28,31H,2,6,12-18H2,3-4H3/b22-11+/t23-,24-,25?,26-,28?,29+,30+/m1/s1
InChIKeyWJLZKBPDYFBFIO-LYFZCXBVSA-N
XLogP4.74
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.61
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C#CCOc1ccc(C2OC[C@@]3(C)C4CCC(=C)[C@@H](C/C=C5/C(=O)OC[C@H]5O)[C@]4(C)CC[C@H]3O2)cc1.
What is the InChIKey of (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?
The InChIKey is WJLZKBPDYFBFIO-LYFZCXBVSA-N. The full InChI is InChI=1S/C30H36O6/c1-5-16-33-21-9-7-20(8-10-21)28-35-18-30(4)25-13-6-19(2)23(29(25,3)15-14-26(30)36-28)12-11-22-24(31)17-34-27(22)32/h1,7-11,23-26,28,31H,2,6,12-18H2,3-4H3/b22-11+/t23-,24-,25?,26-,28?,29+,30+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 492.61 g/mol, XLogP of 4.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 139234196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).