(4'aS,8'aS)-4'-butyl-3',4'a,8',8'-tetramethylspiro[1,3-dioxolane-2,6'-1,5,7,8a-tetrahydronaphthalene]-2'-one

C20H32O3 — CID 10495957

IUPAC(4'aS,8'aS)-4'-butyl-3',4'a,8',8'-tetramethylspiro[1,3-dioxolane-2,6'-1,5,7,8a-tetrahydronaphthalene]-2'-one
SMILESCCCCC1=C(C)C(=O)C[C@H]2C(C)(C)CC3(C[C@]12C)OCCO3
InChIInChI=1S/C20H32O3/c1-6-7-8-15-14(2)16(21)11-17-18(3,4)12-20(13-19(15,17)5)22-9-10-23-20/h17H,6-13H2,1-5H3/t17-,19+/m0/s1
InChIKeyYRXILSLQXLBUDB-PKOBYXMFSA-N
MW320.47 g/mol
LogP4.65
Rot. Bonds3

About (4'aS,8'aS)-4'-butyl-3',4'a,8',8'-tetramethylspiro[1,3-dioxolane-2,6'-1,5,7,8a-tetrahydronaphthalene]-2'-one

(4'aS,8'aS)-4'-butyl-3',4'a,8',8'-tetramethylspiro[1,3-dioxolane-2,6'-1,5,7,8a-tetrahydronaphthalene]-2'-one (PubChem CID 10495957) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is (4'aS,8'aS)-4'-butyl-3',4'a,8',8'-tetramethylspiro[1,3-dioxolane-2,6'-1,5,7,8a-tetrahydronaphthalene]-2'-one.

Molecular Properties

Compound Name(4'aS,8'aS)-4'-butyl-3',4'a,8',8'-tetramethylspiro[1,3-dioxolane-2,6'-1,5,7,8a-tetrahydronaphthalene]-2'-one
PubChem CID10495957
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name(4'aS,8'aS)-4'-butyl-3',4'a,8',8'-tetramethylspiro[1,3-dioxolane-2,6'-1,5,7,8a-tetrahydronaphthalene]-2'-one
SMILESCCCCC1=C(C)C(=O)C[C@H]2C(C)(C)CC3(C[C@]12C)OCCO3
InChIInChI=1S/C20H32O3/c1-6-7-8-15-14(2)16(21)11-17-18(3,4)12-20(13-19(15,17)5)22-9-10-23-20/h17H,6-13H2,1-5H3/t17-,19+/m0/s1
InChIKeyYRXILSLQXLBUDB-PKOBYXMFSA-N
XLogP4.65
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.47
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4'aS,8'aS)-4'-butyl-3',4'a,8',8'-tetramethylspiro[1,3-dioxolane-2,6'-1,5,7,8a-tetrahydronaphthalene]-2'-one with MolForge

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Related Compounds

(4aS,8aS)-3,4a,8,8-tetramethyl-4-[2-(oxolan-3-yl)ethyl]-5,6,7,8a-tetrahydro-1H-naphthalen-2-one
CID 162671195
(8'R,9'S,10'R,13'S,14'S)-6',10',13'-trimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one
CID 68086706
(1S,3aS,9S,9aS,9bR)-3a-methoxy-1,9,9a-trimethyl-2,4,5,8,9,9b-hexahydro-1H-benzo[e][1]benzofuran-7-one
CID 53248001
(4'aR)-1',4'a-dimethylspiro[1,3-dioxolane-2,6'-4,5,7,8-tetrahydro-3H-naphthalene]-2'-one
CID 10933480
(4'bS,8'aR,10'aR)-4'b,8',8',10'a-tetramethylspiro[1,3-dioxolane-2,7'-3,5,6,8a,9,10-hexahydro-2H-phenanthrene]-1'-one
CID 11809307
(3S,3aS,9aR,9bR)-3a-methyl-6-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-3-[(2S)-6-methylheptan-2-yl]-2,3,4,5,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-7-one
CID 11080518
(4'aR,8'aS)-8'a-methylspiro[1,3-dioxolane-2,6'-4a,5,7,8-tetrahydro-4H-naphthalene]-1'-one
CID 11514083
(5aS,7R,9aS,9bS)-7-(2-methoxyethoxymethoxy)-9a-methyl-4,5,5a,6,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-2-one
CID 13942251
(4'aS,8'aS)-4',8'a-dimethylspiro[1,3-dioxolane-2,6'-4a,5,7,8-tetrahydro-2H-naphthalene]-1'-one
CID 14315381
4a-Methyl-1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 14352391
1-[(4'aS,8'aS,10'aR)-1',1',4'a-trimethylspiro[1,3-dioxolane-2,2'-3,4,6,7,8,9,10,10a-octahydrophenanthrene]-8'a-yl]ethanone
CID 16203077
5-(1,3-Dioxolan-2-yl)-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 75048510

Frequently Asked Questions

What is the IUPAC name of (4'aS,8'aS)-4'-butyl-3',4'a,8',8'-tetramethylspiro[1,3-dioxolane-2,6'-1,5,7,8a-tetrahydronaphthalene]-2'-one?
The IUPAC name of (4'aS,8'aS)-4'-butyl-3',4'a,8',8'-tetramethylspiro[1,3-dioxolane-2,6'-1,5,7,8a-tetrahydronaphthalene]-2'-one (CID 10495957) is (4'aS,8'aS)-4'-butyl-3',4'a,8',8'-tetramethylspiro[1,3-dioxolane-2,6'-1,5,7,8a-tetrahydronaphthalene]-2'-one.
What is the SMILES notation for (4'aS,8'aS)-4'-butyl-3',4'a,8',8'-tetramethylspiro[1,3-dioxolane-2,6'-1,5,7,8a-tetrahydronaphthalene]-2'-one?
The canonical SMILES for (4'aS,8'aS)-4'-butyl-3',4'a,8',8'-tetramethylspiro[1,3-dioxolane-2,6'-1,5,7,8a-tetrahydronaphthalene]-2'-one is CCCCC1=C(C)C(=O)C[C@H]2C(C)(C)CC3(C[C@]12C)OCCO3.
What is the InChIKey of (4'aS,8'aS)-4'-butyl-3',4'a,8',8'-tetramethylspiro[1,3-dioxolane-2,6'-1,5,7,8a-tetrahydronaphthalene]-2'-one?
The InChIKey is YRXILSLQXLBUDB-PKOBYXMFSA-N. The full InChI is InChI=1S/C20H32O3/c1-6-7-8-15-14(2)16(21)11-17-18(3,4)12-20(13-19(15,17)5)22-9-10-23-20/h17H,6-13H2,1-5H3/t17-,19+/m0/s1.
What are the key properties of (4'aS,8'aS)-4'-butyl-3',4'a,8',8'-tetramethylspiro[1,3-dioxolane-2,6'-1,5,7,8a-tetrahydronaphthalene]-2'-one?
(4'aS,8'aS)-4'-butyl-3',4'a,8',8'-tetramethylspiro[1,3-dioxolane-2,6'-1,5,7,8a-tetrahydronaphthalene]-2'-one has a molecular weight of 320.47 g/mol, XLogP of 4.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4'aS,8'aS)-4'-butyl-3',4'a,8',8'-tetramethylspiro[1,3-dioxolane-2,6'-1,5,7,8a-tetrahydronaphthalene]-2'-one is sourced from PubChem (CID 10495957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).