(E)-4-[(4aR,6aS,10aS,10bR)-3,3,6a,10b-tetramethyl-8-methylidene-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxin-7-yl]-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoic acid

C26H40O6 — CID 138968421

IUPAC(E)-4-[(4aR,6aS,10aS,10bR)-3,3,6a,10b-tetramethyl-8-methylidene-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxin-7-yl]-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoic acid
SMILESC=C1CC[C@@H]2[C@]3(C)COC(C)(C)O[C@@H]3CC[C@@]2(C)C1C/C=C(/C(=O)O)[C@H]1COC(C)(C)O1
InChIInChI=1S/C26H40O6/c1-16-8-11-20-25(6,13-12-21-26(20,7)15-30-24(4,5)32-21)18(16)10-9-17(22(27)28)19-14-29-23(2,3)31-19/h9,18-21H,1,8,10-15H2,2-7H3,(H,27,28)/b17-9+/t18?,19-,20+,21-,25+,26+/m1/s1
InChIKeyOEOPITSAXBAIMN-QMLJDRSWSA-N
MW448.60 g/mol
LogP5.08
Rot. Bonds4

About (E)-4-[(4aR,6aS,10aS,10bR)-3,3,6a,10b-tetramethyl-8-methylidene-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxin-7-yl]-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoic acid

(E)-4-[(4aR,6aS,10aS,10bR)-3,3,6a,10b-tetramethyl-8-methylidene-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxin-7-yl]-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoic acid (PubChem CID 138968421) has the molecular formula C26H40O6 and a molecular weight of 448.60 g/mol. Its IUPAC name is (E)-4-[(4aR,6aS,10aS,10bR)-3,3,6a,10b-tetramethyl-8-methylidene-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxin-7-yl]-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[(4aR,6aS,10aS,10bR)-3,3,6a,10b-tetramethyl-8-methylidene-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxin-7-yl]-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoic acid
PubChem CID138968421
Molecular FormulaC26H40O6
Molecular Weight448.60 g/mol
Exact Mass448.28
IUPAC Name(E)-4-[(4aR,6aS,10aS,10bR)-3,3,6a,10b-tetramethyl-8-methylidene-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxin-7-yl]-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoic acid
SMILESC=C1CC[C@@H]2[C@]3(C)COC(C)(C)O[C@@H]3CC[C@@]2(C)C1C/C=C(/C(=O)O)[C@H]1COC(C)(C)O1
InChIInChI=1S/C26H40O6/c1-16-8-11-20-25(6,13-12-21-26(20,7)15-30-24(4,5)32-21)18(16)10-9-17(22(27)28)19-14-29-23(2,3)31-19/h9,18-21H,1,8,10-15H2,2-7H3,(H,27,28)/b17-9+/t18?,19-,20+,21-,25+,26+/m1/s1
InChIKeyOEOPITSAXBAIMN-QMLJDRSWSA-N
XLogP5.08
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.60
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-4-[(4aR,6aS,10aS,10bR)-3,3,6a,10b-tetramethyl-8-methylidene-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxin-7-yl]-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoic acid with MolForge

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Related Compounds

1-[(4aR,6aS,7R,10bR)-3,3,6a,10b-tetramethyl-8-methylidene-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxin-7-yl]propan-2-one
CID 122402662
4-[(1S)-2-[(4aR,6aS,7R,10aS,10bR)-3,3,6a,10b-tetramethyl-8-methylidene-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxin-7-yl]-1-hydroxyethyl]-2H-furan-5-one
CID 101362366
(4aR,6aS,7R,10bR)-7-ethyl-6a,10b-dimethyl-8-methylidenespiro[1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxine-3,1'-cyclopentane]
CID 129182321
4-[2-[(4aR,6aR,7S,10bR)-3,3,6a,10b-tetramethyl-8-methylidene-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxin-7-yl]-1-ethylsulfanylethyl]-2H-furan-5-one
CID 59070372
[(3S,4E)-4-[2-[(4aR,6aS,7R,10aS,10bR)-3,3,6a,10b-tetramethyl-8-methylidene-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxin-7-yl]ethylidene]-5-oxooxolan-3-yl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 42646331
(1R,2R,4aR,5S,8aR)-2-hydroxy-1,4a-dimethyl-6-methylidene-5-[(2E)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
CID 154776181
4-[2-(3,3,6a,10b-tetramethyl-8-methylidene-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxin-7-yl)ethenyl]-2H-furan-5-one
CID 78123649
(E)-4-[(8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-(hydroxymethyl)but-2-enoic acid
CID 164767548
(E)-4-[(1S,4aR,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-methylbut-2-enal
CID 90676780
(4aR,5S,8aS)-1,1,4a-trimethyl-6-methylidene-5-[(2E)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydronaphthalen-2-one
CID 162903608
(1S,4aS,5R,8aR)-1,4a-dimethyl-6-methylidene-5-[(2Z)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
CID 154497753
(1S,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-(3-methylpenta-2,4-dienyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
CID 121225492

Frequently Asked Questions

What is the IUPAC name of (E)-4-[(4aR,6aS,10aS,10bR)-3,3,6a,10b-tetramethyl-8-methylidene-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxin-7-yl]-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoic acid?
The IUPAC name of (E)-4-[(4aR,6aS,10aS,10bR)-3,3,6a,10b-tetramethyl-8-methylidene-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxin-7-yl]-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoic acid (CID 138968421) is (E)-4-[(4aR,6aS,10aS,10bR)-3,3,6a,10b-tetramethyl-8-methylidene-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxin-7-yl]-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoic acid.
What is the SMILES notation for (E)-4-[(4aR,6aS,10aS,10bR)-3,3,6a,10b-tetramethyl-8-methylidene-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxin-7-yl]-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoic acid?
The canonical SMILES for (E)-4-[(4aR,6aS,10aS,10bR)-3,3,6a,10b-tetramethyl-8-methylidene-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxin-7-yl]-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoic acid is C=C1CC[C@@H]2[C@]3(C)COC(C)(C)O[C@@H]3CC[C@@]2(C)C1C/C=C(/C(=O)O)[C@H]1COC(C)(C)O1.
What is the InChIKey of (E)-4-[(4aR,6aS,10aS,10bR)-3,3,6a,10b-tetramethyl-8-methylidene-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxin-7-yl]-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoic acid?
The InChIKey is OEOPITSAXBAIMN-QMLJDRSWSA-N. The full InChI is InChI=1S/C26H40O6/c1-16-8-11-20-25(6,13-12-21-26(20,7)15-30-24(4,5)32-21)18(16)10-9-17(22(27)28)19-14-29-23(2,3)31-19/h9,18-21H,1,8,10-15H2,2-7H3,(H,27,28)/b17-9+/t18?,19-,20+,21-,25+,26+/m1/s1.
What are the key properties of (E)-4-[(4aR,6aS,10aS,10bR)-3,3,6a,10b-tetramethyl-8-methylidene-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxin-7-yl]-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoic acid?
(E)-4-[(4aR,6aS,10aS,10bR)-3,3,6a,10b-tetramethyl-8-methylidene-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxin-7-yl]-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoic acid has a molecular weight of 448.60 g/mol, XLogP of 5.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(4aR,6aS,10aS,10bR)-3,3,6a,10b-tetramethyl-8-methylidene-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxin-7-yl]-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoic acid is sourced from PubChem (CID 138968421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).