(3E,4S)-3-[2-[(4aR,6aS,7R,10aS,10bR)-3-(4-hydroxy-3-methoxyphenyl)-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

C28H36O7 — CID 70695404

IUPAC(3E,4S)-3-[2-[(4aR,6aS,7R,10aS,10bR)-3-(4-hydroxy-3-methoxyphenyl)-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(c4ccc(O)c(OC)c4)O[C@@H]3CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@H]1O
InChIInChI=1S/C28H36O7/c1-16-5-10-23-27(2,19(16)8-7-18-21(30)14-33-25(18)31)12-11-24-28(23,3)15-34-26(35-24)17-6-9-20(29)22(13-17)32-4/h6-7,9,13,19,21,23-24,26,29-30H,1,5,8,10-12,14-15H2,2-4H3/b18-7+/t19-,21-,23+,24-,26?,27+,28+/m1/s1
InChIKeyRVBHWWMMZPCDGL-IHYXSEIMSA-N
MW484.59 g/mol
LogP4.44
Rot. Bonds4

About (3E,4S)-3-[2-[(4aR,6aS,7R,10aS,10bR)-3-(4-hydroxy-3-methoxyphenyl)-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-(4-hydroxy-3-methoxyphenyl)-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 70695404) has the molecular formula C28H36O7 and a molecular weight of 484.59 g/mol. Its IUPAC name is (3E,4S)-3-[2-[(4aR,6aS,7R,10aS,10bR)-3-(4-hydroxy-3-methoxyphenyl)-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-(4-hydroxy-3-methoxyphenyl)-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 CID70695404
Molecular FormulaC28H36O7
Molecular Weight484.59 g/mol
Exact Mass484.25
IUPAC Name(3E,4S)-3-[2-[(4aR,6aS,7R,10aS,10bR)-3-(4-hydroxy-3-methoxyphenyl)-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(c4ccc(O)c(OC)c4)O[C@@H]3CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@H]1O
InChIInChI=1S/C28H36O7/c1-16-5-10-23-27(2,19(16)8-7-18-21(30)14-33-25(18)31)12-11-24-28(23,3)15-34-26(35-24)17-6-9-20(29)22(13-17)32-4/h6-7,9,13,19,21,23-24,26,29-30H,1,5,8,10-12,14-15H2,2-4H3/b18-7+/t19-,21-,23+,24-,26?,27+,28+/m1/s1
InChIKeyRVBHWWMMZPCDGL-IHYXSEIMSA-N
XLogP4.44
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.59
LogP ≤ 54.44
H-Bond Donors ≤ 52
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-(4-hydroxy-3-methoxyphenyl)-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-(4-hydroxy-3-methoxyphenyl)-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 70695404) is (3E,4S)-3-[2-[(4aR,6aS,7R,10aS,10bR)-3-(4-hydroxy-3-methoxyphenyl)-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-(4-hydroxy-3-methoxyphenyl)-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-(4-hydroxy-3-methoxyphenyl)-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(c4ccc(O)c(OC)c4)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-(4-hydroxy-3-methoxyphenyl)-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 RVBHWWMMZPCDGL-IHYXSEIMSA-N. The full InChI is InChI=1S/C28H36O7/c1-16-5-10-23-27(2,19(16)8-7-18-21(30)14-33-25(18)31)12-11-24-28(23,3)15-34-26(35-24)17-6-9-20(29)22(13-17)32-4/h6-7,9,13,19,21,23-24,26,29-30H,1,5,8,10-12,14-15H2,2-4H3/b18-7+/t19-,21-,23+,24-,26?,27+,28+/m1/s1.
What are the key properties of (3E,4S)-3-[2-[(4aR,6aS,7R,10aS,10bR)-3-(4-hydroxy-3-methoxyphenyl)-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-(4-hydroxy-3-methoxyphenyl)-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 484.59 g/mol, XLogP of 4.44, 4 rotatable bonds, 2 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-(4-hydroxy-3-methoxyphenyl)-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 70695404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).