(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

C27H34O7 — CID 70684868

IUPAC(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
SMILESC=C1CC[C@@H]2[C@]3(C)COC(c4ccc(O)cc4O)O[C@@H]3CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@H]1O
InChIInChI=1S/C27H34O7/c1-15-4-9-22-26(2,19(15)8-7-17-21(30)13-32-24(17)31)11-10-23-27(22,3)14-33-25(34-23)18-6-5-16(28)12-20(18)29/h5-7,12,19,21-23,25,28-30H,1,4,8-11,13-14H2,2-3H3/b17-7+/t19-,21-,22+,23-,25?,26+,27+/m1/s1
InChIKeyJKEBLHMVLNPGLV-ZMUYVZAVSA-N
MW470.56 g/mol
LogP4.13
Rot. Bonds3

About (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

(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 (PubChem CID 70684868) has the molecular formula C27H34O7 and a molecular weight of 470.56 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID70684868
Molecular FormulaC27H34O7
Molecular Weight470.56 g/mol
Exact Mass470.23
IUPAC Name(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
SMILESC=C1CC[C@@H]2[C@]3(C)COC(c4ccc(O)cc4O)O[C@@H]3CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@H]1O
InChIInChI=1S/C27H34O7/c1-15-4-9-22-26(2,19(15)8-7-17-21(30)13-32-24(17)31)11-10-23-27(22,3)14-33-25(34-23)18-6-5-16(28)12-20(18)29/h5-7,12,19,21-23,25,28-30H,1,4,8-11,13-14H2,2-3H3/b17-7+/t19-,21-,22+,23-,25?,26+,27+/m1/s1
InChIKeyJKEBLHMVLNPGLV-ZMUYVZAVSA-N
XLogP4.13
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.56
LogP ≤ 54.13
H-Bond Donors ≤ 53
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-(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C1CC[C@@H]2[C@]3(C)COC(c4ccc(O)cc4O)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-(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?
The InChIKey is JKEBLHMVLNPGLV-ZMUYVZAVSA-N. The full InChI is InChI=1S/C27H34O7/c1-15-4-9-22-26(2,19(15)8-7-17-21(30)13-32-24(17)31)11-10-23-27(22,3)14-33-25(34-23)18-6-5-16(28)12-20(18)29/h5-7,12,19,21-23,25,28-30H,1,4,8-11,13-14H2,2-3H3/b17-7+/t19-,21-,22+,23-,25?,26+,27+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 470.56 g/mol, XLogP of 4.13, 3 rotatable bonds, 3 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-(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 is sourced from PubChem (CID 70684868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).