1-[2,3,8,8-tetramethyl-5-[(2,3',7',7'-tetramethylspiro[1,3-dioxane-5,2'-bicyclo[4.1.0]heptane]-2-yl)methyl]-1,3,4,5,6,7-hexahydronaphthalen-2-yl]ethanone

C31H50O3 — CID 143299501

IUPAC1-[2,3,8,8-tetramethyl-5-[(2,3',7',7'-tetramethylspiro[1,3-dioxane-5,2'-bicyclo[4.1.0]heptane]-2-yl)methyl]-1,3,4,5,6,7-hexahydronaphthalen-2-yl]ethanone
SMILESCC(=O)C1(C)CC2=C(CC1C)C(CC1(C)OCC3(CO1)C(C)CCC1C3C1(C)C)CCC2(C)C
InChIInChI=1S/C31H50O3/c1-19-10-11-24-26(28(24,6)7)31(19)17-33-30(9,34-18-31)15-22-12-13-27(4,5)25-16-29(8,21(3)32)20(2)14-23(22)25/h19-20,22,24,26H,10-18H2,1-9H3
InChIKeyIUYMKOXMJPZHIG-UHFFFAOYSA-N
MW470.74 g/mol
LogP7.59
Rot. Bonds3

About 1-[2,3,8,8-tetramethyl-5-[(2,3',7',7'-tetramethylspiro[1,3-dioxane-5,2'-bicyclo[4.1.0]heptane]-2-yl)methyl]-1,3,4,5,6,7-hexahydronaphthalen-2-yl]ethanone

1-[2,3,8,8-tetramethyl-5-[(2,3',7',7'-tetramethylspiro[1,3-dioxane-5,2'-bicyclo[4.1.0]heptane]-2-yl)methyl]-1,3,4,5,6,7-hexahydronaphthalen-2-yl]ethanone (PubChem CID 143299501) has the molecular formula C31H50O3 and a molecular weight of 470.74 g/mol. Its IUPAC name is 1-[2,3,8,8-tetramethyl-5-[(2,3',7',7'-tetramethylspiro[1,3-dioxane-5,2'-bicyclo[4.1.0]heptane]-2-yl)methyl]-1,3,4,5,6,7-hexahydronaphthalen-2-yl]ethanone.

Molecular Properties

Compound Name1-[2,3,8,8-tetramethyl-5-[(2,3',7',7'-tetramethylspiro[1,3-dioxane-5,2'-bicyclo[4.1.0]heptane]-2-yl)methyl]-1,3,4,5,6,7-hexahydronaphthalen-2-yl]ethanone
PubChem CID143299501
Molecular FormulaC31H50O3
Molecular Weight470.74 g/mol
Exact Mass470.38
IUPAC Name1-[2,3,8,8-tetramethyl-5-[(2,3',7',7'-tetramethylspiro[1,3-dioxane-5,2'-bicyclo[4.1.0]heptane]-2-yl)methyl]-1,3,4,5,6,7-hexahydronaphthalen-2-yl]ethanone
SMILESCC(=O)C1(C)CC2=C(CC1C)C(CC1(C)OCC3(CO1)C(C)CCC1C3C1(C)C)CCC2(C)C
InChIInChI=1S/C31H50O3/c1-19-10-11-24-26(28(24,6)7)31(19)17-33-30(9,34-18-31)15-22-12-13-27(4,5)25-16-29(8,21(3)32)20(2)14-23(22)25/h19-20,22,24,26H,10-18H2,1-9H3
InChIKeyIUYMKOXMJPZHIG-UHFFFAOYSA-N
XLogP7.59
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.74
LogP ≤ 57.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[2,3,8,8-tetramethyl-5-[(2,3',7',7'-tetramethylspiro[1,3-dioxane-5,2'-bicyclo[4.1.0]heptane]-2-yl)methyl]-1,3,4,5,6,7-hexahydronaphthalen-2-yl]ethanone with MolForge

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Related Compounds

(8R,9S,13S,14S)-3-(1,3-dioxan-2-yl)-13-methyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 18446510
1,3,3,4b,8,10a,11,12,12a-nonamethyl-4a,5,6,6a,8,9,10,10b-octahydro-1H-naphtho[1,2-h][1,3]benzodioxin-7-one
CID 53694729
(13S)-13-methylspiro[1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxane]-17-one
CID 58840694
(1S,4aS)-2-ethyl-1-methyl-2-(2,5,5-trimethyl-1,3-dioxan-2-yl)-1,3,4a,4b,5,6,7,9,10,10a-decahydrophenanthren-4-one;ethane
CID 142858889
(8R,9S,13S,14S)-13-ethyl-5',5'-dimethylspiro[1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxane]-17-one
CID 11617672
Cyclohexyl-[1-(2,8,8-trimethyl-7,9-dioxaspiro[4.5]dec-2-en-3-yl)cyclopropyl]methanone
CID 101392162
(1'R,9'S,10'S,13'R)-2,2,9'-trimethyl-14'-methylidenespiro[1,3-dioxane-5,5'-tetracyclo[11.2.1.01,10.04,9]hexadec-3-ene]-2'-one
CID 102189214
(1S,4aS)-2-ethyl-1-methyl-2-(2,5,5-trimethyl-1,3-dioxan-2-yl)-1,3,4a,4b,5,6,7,9,10,10a-decahydrophenanthren-4-one
CID 142858890

Frequently Asked Questions

What is the IUPAC name of 1-[2,3,8,8-tetramethyl-5-[(2,3',7',7'-tetramethylspiro[1,3-dioxane-5,2'-bicyclo[4.1.0]heptane]-2-yl)methyl]-1,3,4,5,6,7-hexahydronaphthalen-2-yl]ethanone?
The IUPAC name of 1-[2,3,8,8-tetramethyl-5-[(2,3',7',7'-tetramethylspiro[1,3-dioxane-5,2'-bicyclo[4.1.0]heptane]-2-yl)methyl]-1,3,4,5,6,7-hexahydronaphthalen-2-yl]ethanone (CID 143299501) is 1-[2,3,8,8-tetramethyl-5-[(2,3',7',7'-tetramethylspiro[1,3-dioxane-5,2'-bicyclo[4.1.0]heptane]-2-yl)methyl]-1,3,4,5,6,7-hexahydronaphthalen-2-yl]ethanone.
What is the SMILES notation for 1-[2,3,8,8-tetramethyl-5-[(2,3',7',7'-tetramethylspiro[1,3-dioxane-5,2'-bicyclo[4.1.0]heptane]-2-yl)methyl]-1,3,4,5,6,7-hexahydronaphthalen-2-yl]ethanone?
The canonical SMILES for 1-[2,3,8,8-tetramethyl-5-[(2,3',7',7'-tetramethylspiro[1,3-dioxane-5,2'-bicyclo[4.1.0]heptane]-2-yl)methyl]-1,3,4,5,6,7-hexahydronaphthalen-2-yl]ethanone is CC(=O)C1(C)CC2=C(CC1C)C(CC1(C)OCC3(CO1)C(C)CCC1C3C1(C)C)CCC2(C)C.
What is the InChIKey of 1-[2,3,8,8-tetramethyl-5-[(2,3',7',7'-tetramethylspiro[1,3-dioxane-5,2'-bicyclo[4.1.0]heptane]-2-yl)methyl]-1,3,4,5,6,7-hexahydronaphthalen-2-yl]ethanone?
The InChIKey is IUYMKOXMJPZHIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H50O3/c1-19-10-11-24-26(28(24,6)7)31(19)17-33-30(9,34-18-31)15-22-12-13-27(4,5)25-16-29(8,21(3)32)20(2)14-23(22)25/h19-20,22,24,26H,10-18H2,1-9H3.
What are the key properties of 1-[2,3,8,8-tetramethyl-5-[(2,3',7',7'-tetramethylspiro[1,3-dioxane-5,2'-bicyclo[4.1.0]heptane]-2-yl)methyl]-1,3,4,5,6,7-hexahydronaphthalen-2-yl]ethanone?
1-[2,3,8,8-tetramethyl-5-[(2,3',7',7'-tetramethylspiro[1,3-dioxane-5,2'-bicyclo[4.1.0]heptane]-2-yl)methyl]-1,3,4,5,6,7-hexahydronaphthalen-2-yl]ethanone has a molecular weight of 470.74 g/mol, XLogP of 7.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,3,8,8-tetramethyl-5-[(2,3',7',7'-tetramethylspiro[1,3-dioxane-5,2'-bicyclo[4.1.0]heptane]-2-yl)methyl]-1,3,4,5,6,7-hexahydronaphthalen-2-yl]ethanone is sourced from PubChem (CID 143299501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).