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

C20H32O3 — CID 122402662

IUPAC1-[(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
SMILESC=C1CCC2[C@]3(C)COC(C)(C)O[C@@H]3CC[C@@]2(C)[C@@H]1CC(C)=O
InChIInChI=1S/C20H32O3/c1-13-7-8-16-19(5,15(13)11-14(2)21)10-9-17-20(16,6)12-22-18(3,4)23-17/h15-17H,1,7-12H2,2-6H3/t15-,16?,17-,19+,20+/m1/s1
InChIKeyTWDAIJRWQGPLLD-OYOGLQNUSA-N
MW320.47 g/mol
LogP4.51
Rot. Bonds2

About 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

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 (PubChem CID 122402662) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID122402662
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name1-[(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
SMILESC=C1CCC2[C@]3(C)COC(C)(C)O[C@@H]3CC[C@@]2(C)[C@@H]1CC(C)=O
InChIInChI=1S/C20H32O3/c1-13-7-8-16-19(5,15(13)11-14(2)21)10-9-17-20(16,6)12-22-18(3,4)23-17/h15-17H,1,7-12H2,2-6H3/t15-,16?,17-,19+,20+/m1/s1
InChIKeyTWDAIJRWQGPLLD-OYOGLQNUSA-N
XLogP4.51
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.47
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

(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
(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
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
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
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
[(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
2-[(1S,4aS,4bS,8aR,10aR)-4b,8,8,10a-tetramethyl-2-methylidene-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-1-yl]acetic acid
CID 124858042
1-(2,2,3-trimethyl-6-methylidenecyclohexyl)propan-2-one
CID 86124807
2-[(1R,4bR,7S,8aR,10aS)-7-acetyloxy-4b,8,8,10a-tetramethyl-2-methylidene-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-1-yl]acetic acid
CID 156580536
2-(7-acetyloxy-4b,8,8,10a-tetramethyl-2-methylidene-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-1-yl)acetic acid
CID 139588219
(4aR,4bS,8aS,10aS)-1,1,8a-trimethyl-7-methylidene-8-(3-oxobutyl)-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-4a-carbaldehyde
CID 162929953
(1S,4aR,5S)-1,4a-dimethyl-6-methylidene-5-(3-oxobutyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
CID 10565597

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C1CCC2[C@]3(C)COC(C)(C)O[C@@H]3CC[C@@]2(C)[C@@H]1CC(C)=O.
What is the InChIKey of 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?
The InChIKey is TWDAIJRWQGPLLD-OYOGLQNUSA-N. The full InChI is InChI=1S/C20H32O3/c1-13-7-8-16-19(5,15(13)11-14(2)21)10-9-17-20(16,6)12-22-18(3,4)23-17/h15-17H,1,7-12H2,2-6H3/t15-,16?,17-,19+,20+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 320.47 g/mol, XLogP of 4.51, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 122402662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).