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

C27H34O6 — CID 70687013

IUPAC(3E,4S)-3-[2-[(4aR,6aS,7R,10aS,10bR)-3-(4-hydroxyphenyl)-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)cc4)O[C@@H]3CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@H]1O
InChIInChI=1S/C27H34O6/c1-16-4-11-22-26(2,20(16)10-9-19-21(29)14-31-24(19)30)13-12-23-27(22,3)15-32-25(33-23)17-5-7-18(28)8-6-17/h5-9,20-23,25,28-29H,1,4,10-15H2,2-3H3/b19-9+/t20-,21-,22+,23-,25?,26+,27+/m1/s1
InChIKeyVRFBIBCMJPRCGB-AVQIQYFCSA-N
MW454.56 g/mol
LogP4.43
Rot. Bonds3

About (3E,4S)-3-[2-[(4aR,6aS,7R,10aS,10bR)-3-(4-hydroxyphenyl)-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-hydroxyphenyl)-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 70687013) has the molecular formula C27H34O6 and a molecular weight of 454.56 g/mol. Its IUPAC name is (3E,4S)-3-[2-[(4aR,6aS,7R,10aS,10bR)-3-(4-hydroxyphenyl)-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-hydroxyphenyl)-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 CID70687013
Molecular FormulaC27H34O6
Molecular Weight454.56 g/mol
Exact Mass454.24
IUPAC Name(3E,4S)-3-[2-[(4aR,6aS,7R,10aS,10bR)-3-(4-hydroxyphenyl)-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)cc4)O[C@@H]3CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@H]1O
InChIInChI=1S/C27H34O6/c1-16-4-11-22-26(2,20(16)10-9-19-21(29)14-31-24(19)30)13-12-23-27(22,3)15-32-25(33-23)17-5-7-18(28)8-6-17/h5-9,20-23,25,28-29H,1,4,10-15H2,2-3H3/b19-9+/t20-,21-,22+,23-,25?,26+,27+/m1/s1
InChIKeyVRFBIBCMJPRCGB-AVQIQYFCSA-N
XLogP4.43
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.56
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(4-hydroxyphenyl)-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-(4-hydroxyphenyl)-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-hydroxyphenyl)-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 70687013) is (3E,4S)-3-[2-[(4aR,6aS,7R,10aS,10bR)-3-(4-hydroxyphenyl)-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-hydroxyphenyl)-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-hydroxyphenyl)-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)cc4)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-hydroxyphenyl)-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 VRFBIBCMJPRCGB-AVQIQYFCSA-N. The full InChI is InChI=1S/C27H34O6/c1-16-4-11-22-26(2,20(16)10-9-19-21(29)14-31-24(19)30)13-12-23-27(22,3)15-32-25(33-23)17-5-7-18(28)8-6-17/h5-9,20-23,25,28-29H,1,4,10-15H2,2-3H3/b19-9+/t20-,21-,22+,23-,25?,26+,27+/m1/s1.
What are the key properties of (3E,4S)-3-[2-[(4aR,6aS,7R,10aS,10bR)-3-(4-hydroxyphenyl)-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-hydroxyphenyl)-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 454.56 g/mol, XLogP of 4.43, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,4S)-3-[2-[(4aR,6aS,7R,10aS,10bR)-3-(4-hydroxyphenyl)-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 70687013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).