(2'E,4'aS,8'aS)-2'-(methoxymethylidene)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-4,4a,7,8-tetrahydro-3H-naphthalene]-1'-one

C17H26O4 — CID 154967058

IUPAC(2'E,4'aS,8'aS)-2'-(methoxymethylidene)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-4,4a,7,8-tetrahydro-3H-naphthalene]-1'-one
SMILESCO/C=C1\CC[C@H]2C(C)(C)C3(CC[C@]2(C)C1=O)OCCO3
InChIInChI=1S/C17H26O4/c1-15(2)13-6-5-12(11-19-4)14(18)16(13,3)7-8-17(15)20-9-10-21-17/h11,13H,5-10H2,1-4H3/b12-11+/t13-,16-/m0/s1
InChIKeyRQDLORJVTKWMSA-XPMIASGBSA-N
MW294.39 g/mol
LogP3.07
Rot. Bonds1

About (2'E,4'aS,8'aS)-2'-(methoxymethylidene)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-4,4a,7,8-tetrahydro-3H-naphthalene]-1'-one

(2'E,4'aS,8'aS)-2'-(methoxymethylidene)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-4,4a,7,8-tetrahydro-3H-naphthalene]-1'-one (PubChem CID 154967058) has the molecular formula C17H26O4 and a molecular weight of 294.39 g/mol. Its IUPAC name is (2'E,4'aS,8'aS)-2'-(methoxymethylidene)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-4,4a,7,8-tetrahydro-3H-naphthalene]-1'-one.

Molecular Properties

Compound Name(2'E,4'aS,8'aS)-2'-(methoxymethylidene)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-4,4a,7,8-tetrahydro-3H-naphthalene]-1'-one
PubChem CID154967058
Molecular FormulaC17H26O4
Molecular Weight294.39 g/mol
Exact Mass294.18
IUPAC Name(2'E,4'aS,8'aS)-2'-(methoxymethylidene)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-4,4a,7,8-tetrahydro-3H-naphthalene]-1'-one
SMILESCO/C=C1\CC[C@H]2C(C)(C)C3(CC[C@]2(C)C1=O)OCCO3
InChIInChI=1S/C17H26O4/c1-15(2)13-6-5-12(11-19-4)14(18)16(13,3)7-8-17(15)20-9-10-21-17/h11,13H,5-10H2,1-4H3/b12-11+/t13-,16-/m0/s1
InChIKeyRQDLORJVTKWMSA-XPMIASGBSA-N
XLogP3.07
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2'E,4'aS,8'aS)-2'-(methoxymethylidene)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-4,4a,7,8-tetrahydro-3H-naphthalene]-1'-one with MolForge

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Related Compounds

(4'aS,8'aS)-5',5',8'a-trimethyl-1'-oxospiro[1,3-dioxolane-2,6'-2,3,4,4a,7,8-hexahydronaphthalene]-2'-carbaldehyde
CID 88858959
(5aR,9aS,9bR)-3a,6,6,9a-tetramethylspiro[1,2,4,5,5a,8,9,9b-octahydrocyclopenta[a]naphthalene-7,2'-1,3-dioxane]-3-one
CID 163818160
methyl 4-[(4'bS,8'aR,10'aS)-4'b,8',8',10'a-tetramethylspiro[1,3-dioxolane-2,7'-3,5,6,8a,9,10-hexahydro-2H-phenanthrene]-1'-ylidene]butanoate
CID 70672100
(2'E,4'aS,8'aS)-2'-(hydroxymethylidene)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-4,4a,7,8-tetrahydro-3H-naphthalene]-1'-one;(2S,4Z,7R)-4-(hydroxymethylidene)-2,6,6-trimethyl-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,13,15-tetraen-5-one;methane;bis((2'S,7'R)-2',6',6'-trimethylspiro[1,3-dioxolane-2,5'-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,13,15-tetraene]);(2'S,7'R)-2',6',6'-trimethylspiro[1,3-dioxolane-2,5'-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),11,13,15-tetraene];(2S,7R)-2,6,6-trimethyl-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,13,15-tetraen-5-one
CID 167633634
methyl 4-[(4bS,8aR)-4b,8,8,10a-tetramethylspiro[1,2,3,5,6,8a,9,10-octahydrophenanthrene-7,2'-1,3-dioxolane]-1-yl]butanoate
CID 70907475
bis((6'aR,10'aS)-2',3',7',7',10'a-pentamethylspiro[1,3-dioxolane-2,8'-6,6a,9,10-tetrahydro-5H-benzo[h]quinazoline]-4'-one);(6'aR,10'aS)-2',7',7',10'a-tetramethylspiro[1,3-dioxolane-2,8'-3,5,6,6a,9,10-hexahydrobenzo[h]quinazoline]-4'-one;(6'aR,10'aS)-4'-methoxy-2',7',7',10'a-tetramethylspiro[1,3-dioxolane-2,8'-6,6a,9,10-tetrahydro-5H-benzo[h]quinazoline];methane
CID 159626448
8-[4-(methoxymethylidene)cyclohexyl]-1,4-dioxaspiro[4.5]decane
CID 118678983
(2E,5R)-5-[2-(2-butyl-1,3-dioxolan-2-yl)propan-2-yl]-2-(methoxymethylidene)cyclohexan-1-one
CID 154967046
(4bS,10aR)-10a-[(E)-3-chloroprop-1-enyl]-4b,8,8-trimethylspiro[1,2,3,5,6,8a,9,10-octahydrophenanthrene-7,2'-1,3-dioxolane]
CID 89257763
(5aR,9aS)-6,6,9a-trimethyl-2-phenyl-1,4,5,5a,8,9-hexahydrobenzo[g]indazol-2-ium-7-one;(5aR,9aS)-6,6,9a-trimethyl-1-phenyl-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one;(5'aR,9'aS)-6',6',9'a-trimethyl-1'-phenylspiro[1,3-dioxolane-2,7'-5,5a,8,9-tetrahydro-4H-benzo[g]indazole];(5'aR,9'aS)-6',6',9'a-trimethyl-2'-phenylspiro[1,3-dioxolane-2,7'-5,5a,8,9-tetrahydro-4H-benzo[g]indazole];(2'E,4'aS,8'aS)-2'-(hydroxymethylidene)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-4,4a,7,8-tetrahydro-3H-naphthalene]-1'-one
CID 160725495
actinium;(4'bS,8'aR,9'S,10'aS)-9'-hydroxy-4'b,8',8',10'a-tetramethylspiro[1,3-dioxolane-2,7'-6,8a,9,10-tetrahydro-5H-phenanthrene]-3'-one
CID 58802165
bis((5aR,9aS)-2,3a,6,6,9a-pentamethyl-5,5a,8,9-tetrahydro-4H-benzo[g]indazole-3,7-dione);(5'aR,9'aS)-2',6',6',9'a-tetramethylspiro[1,3-dioxolane-2,7'-1,4,5,5a,8,9-hexahydrobenzo[g]indazole]-3'-one;(5aR,8Z,9aS)-8-(hydroxymethylidene)-3-methoxy-2,6,6,9a-tetramethyl-4,5,5a,9-tetrahydrobenzo[g]indazol-7-one;(5aR,9aS)-3-methoxy-2,6,6,9a-tetramethyl-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one;(5'aR,9'aS)-3'-methoxy-2',6',6',9'a-tetramethylspiro[1,3-dioxolane-2,7'-5,5a,8,9-tetrahydro-4H-benzo[g]indazole]
CID 158352014

Frequently Asked Questions

What is the IUPAC name of (2'E,4'aS,8'aS)-2'-(methoxymethylidene)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-4,4a,7,8-tetrahydro-3H-naphthalene]-1'-one?
The IUPAC name of (2'E,4'aS,8'aS)-2'-(methoxymethylidene)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-4,4a,7,8-tetrahydro-3H-naphthalene]-1'-one (CID 154967058) is (2'E,4'aS,8'aS)-2'-(methoxymethylidene)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-4,4a,7,8-tetrahydro-3H-naphthalene]-1'-one.
What is the SMILES notation for (2'E,4'aS,8'aS)-2'-(methoxymethylidene)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-4,4a,7,8-tetrahydro-3H-naphthalene]-1'-one?
The canonical SMILES for (2'E,4'aS,8'aS)-2'-(methoxymethylidene)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-4,4a,7,8-tetrahydro-3H-naphthalene]-1'-one is CO/C=C1\CC[C@H]2C(C)(C)C3(CC[C@]2(C)C1=O)OCCO3.
What is the InChIKey of (2'E,4'aS,8'aS)-2'-(methoxymethylidene)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-4,4a,7,8-tetrahydro-3H-naphthalene]-1'-one?
The InChIKey is RQDLORJVTKWMSA-XPMIASGBSA-N. The full InChI is InChI=1S/C17H26O4/c1-15(2)13-6-5-12(11-19-4)14(18)16(13,3)7-8-17(15)20-9-10-21-17/h11,13H,5-10H2,1-4H3/b12-11+/t13-,16-/m0/s1.
What are the key properties of (2'E,4'aS,8'aS)-2'-(methoxymethylidene)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-4,4a,7,8-tetrahydro-3H-naphthalene]-1'-one?
(2'E,4'aS,8'aS)-2'-(methoxymethylidene)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-4,4a,7,8-tetrahydro-3H-naphthalene]-1'-one has a molecular weight of 294.39 g/mol, XLogP of 3.07, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2'E,4'aS,8'aS)-2'-(methoxymethylidene)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-4,4a,7,8-tetrahydro-3H-naphthalene]-1'-one is sourced from PubChem (CID 154967058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).