(3E,4S)-3-[2-[(4aR,6aS,7R,10aS,10bR)-3-(1,3-benzodioxol-5-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

C28H34O7 — CID 70684867

IUPAC(3E,4S)-3-[2-[(4aR,6aS,7R,10aS,10bR)-3-(1,3-benzodioxol-5-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(c4ccc5c(c4)OCO5)O[C@@H]3CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@H]1O
InChIInChI=1S/C28H34O7/c1-16-4-9-23-27(2,19(16)7-6-18-20(29)13-31-25(18)30)11-10-24-28(23,3)14-32-26(35-24)17-5-8-21-22(12-17)34-15-33-21/h5-6,8,12,19-20,23-24,26,29H,1,4,7,9-11,13-15H2,2-3H3/b18-6+/t19-,20-,23+,24-,26?,27+,28+/m1/s1
InChIKeyJAYRPJPTJQGNPA-HNBWPDOASA-N
MW482.57 g/mol
LogP4.45
Rot. Bonds3

About (3E,4S)-3-[2-[(4aR,6aS,7R,10aS,10bR)-3-(1,3-benzodioxol-5-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-benzodioxol-5-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 70684867) has the molecular formula C28H34O7 and a molecular weight of 482.57 g/mol. Its IUPAC name is (3E,4S)-3-[2-[(4aR,6aS,7R,10aS,10bR)-3-(1,3-benzodioxol-5-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-benzodioxol-5-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 CID70684867
Molecular FormulaC28H34O7
Molecular Weight482.57 g/mol
Exact Mass482.23
IUPAC Name(3E,4S)-3-[2-[(4aR,6aS,7R,10aS,10bR)-3-(1,3-benzodioxol-5-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(c4ccc5c(c4)OCO5)O[C@@H]3CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@H]1O
InChIInChI=1S/C28H34O7/c1-16-4-9-23-27(2,19(16)7-6-18-20(29)13-31-25(18)30)11-10-24-28(23,3)14-32-26(35-24)17-5-8-21-22(12-17)34-15-33-21/h5-6,8,12,19-20,23-24,26,29H,1,4,7,9-11,13-15H2,2-3H3/b18-6+/t19-,20-,23+,24-,26?,27+,28+/m1/s1
InChIKeyJAYRPJPTJQGNPA-HNBWPDOASA-N
XLogP4.45
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.57
LogP ≤ 54.45
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'}

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Frequently Asked Questions

What is the IUPAC name of (3E,4S)-3-[2-[(4aR,6aS,7R,10aS,10bR)-3-(1,3-benzodioxol-5-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-benzodioxol-5-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 70684867) is (3E,4S)-3-[2-[(4aR,6aS,7R,10aS,10bR)-3-(1,3-benzodioxol-5-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-benzodioxol-5-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-benzodioxol-5-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(c4ccc5c(c4)OCO5)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-benzodioxol-5-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 JAYRPJPTJQGNPA-HNBWPDOASA-N. The full InChI is InChI=1S/C28H34O7/c1-16-4-9-23-27(2,19(16)7-6-18-20(29)13-31-25(18)30)11-10-24-28(23,3)14-32-26(35-24)17-5-8-21-22(12-17)34-15-33-21/h5-6,8,12,19-20,23-24,26,29H,1,4,7,9-11,13-15H2,2-3H3/b18-6+/t19-,20-,23+,24-,26?,27+,28+/m1/s1.
What are the key properties of (3E,4S)-3-[2-[(4aR,6aS,7R,10aS,10bR)-3-(1,3-benzodioxol-5-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-benzodioxol-5-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 482.57 g/mol, XLogP of 4.45, 3 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-benzodioxol-5-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 70684867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).