(3'-methylspiro[1,3-dioxane-2,2'-bicyclo[3.3.1]nonane]-5-yl)methyl 3-methyl-4-oxobicyclo[3.3.1]nonane-1-carboxylate

C25H38O5 — CID 146204936

IUPAC(3'-methylspiro[1,3-dioxane-2,2'-bicyclo[3.3.1]nonane]-5-yl)methyl 3-methyl-4-oxobicyclo[3.3.1]nonane-1-carboxylate
SMILESCC1CC2(C(=O)OCC3COC4(OC3)C(C)CC3CCCC4C3)CCCC(C2)C1=O
InChIInChI=1S/C25H38O5/c1-16-11-24(8-4-6-20(12-24)22(16)26)23(27)28-13-19-14-29-25(30-15-19)17(2)9-18-5-3-7-21(25)10-18/h16-21H,3-15H2,1-2H3
InChIKeyVJRHQPYVHGQUJJ-UHFFFAOYSA-N
MW418.57 g/mol
LogP4.52
Rot. Bonds3

About (3'-methylspiro[1,3-dioxane-2,2'-bicyclo[3.3.1]nonane]-5-yl)methyl 3-methyl-4-oxobicyclo[3.3.1]nonane-1-carboxylate

(3'-methylspiro[1,3-dioxane-2,2'-bicyclo[3.3.1]nonane]-5-yl)methyl 3-methyl-4-oxobicyclo[3.3.1]nonane-1-carboxylate (PubChem CID 146204936) has the molecular formula C25H38O5 and a molecular weight of 418.57 g/mol. Its IUPAC name is (3'-methylspiro[1,3-dioxane-2,2'-bicyclo[3.3.1]nonane]-5-yl)methyl 3-methyl-4-oxobicyclo[3.3.1]nonane-1-carboxylate.

Molecular Properties

Compound Name(3'-methylspiro[1,3-dioxane-2,2'-bicyclo[3.3.1]nonane]-5-yl)methyl 3-methyl-4-oxobicyclo[3.3.1]nonane-1-carboxylate
PubChem CID146204936
Molecular FormulaC25H38O5
Molecular Weight418.57 g/mol
Exact Mass418.27
IUPAC Name(3'-methylspiro[1,3-dioxane-2,2'-bicyclo[3.3.1]nonane]-5-yl)methyl 3-methyl-4-oxobicyclo[3.3.1]nonane-1-carboxylate
SMILESCC1CC2(C(=O)OCC3COC4(OC3)C(C)CC3CCCC4C3)CCCC(C2)C1=O
InChIInChI=1S/C25H38O5/c1-16-11-24(8-4-6-20(12-24)22(16)26)23(27)28-13-19-14-29-25(30-15-19)17(2)9-18-5-3-7-21(25)10-18/h16-21H,3-15H2,1-2H3
InChIKeyVJRHQPYVHGQUJJ-UHFFFAOYSA-N
XLogP4.52
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.57
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3'-methylspiro[1,3-dioxolane-2,2'-bicyclo[3.3.1]nonane]-4-yl)methyl 5-hydroxy-3-methylbicyclo[3.3.1]nonane-1-carboxylate
CID 146205018
[5-(adamantane-1-carbonyloxymethyl)spiro[1,3-dioxane-2,2'-adamantane]-5-yl]methyl adamantane-1-carboxylate;ethane;[5-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,2'-adamantane]-5-yl]methyl 3-hydroxyadamantane-1-carboxylate;[5-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,2'-adamantane]-5-yl]methyl 4-oxoadamantane-1-carboxylate;spiro[1,3-dioxane-2,2'-adamantane]-5-ylmethyl adamantane-1-carboxylate;spiro[1,3-dioxane-2,2'-adamantane]-5-ylmethyl 3-hydroxyadamantane-1-carboxylate;spiro[1,3-dioxane-2,2'-adamantane]-5-ylmethyl 4-oxoadamantane-1-carboxylate
CID 162227486
CID 146582180
CID 146582180
[5-(hydroxymethyl)-1',3'-dimethylspiro[1,3-dioxolane-2,4'-bicyclo[3.3.1]nonane]-4-yl]methyl 3-methylbicyclo[3.3.1]nonane-1-carboxylate
CID 146204940
[2-(3-bicyclo[3.3.1]nonanyl)-5-[[3-(5,5,6,6-tetrafluoro-1,3-dioxepan-2-yl)bicyclo[3.3.1]nonane-1-carbonyl]oxymethyl]-1,3-dioxan-5-yl]methyl 5,5,6,6-tetrafluoro-7'-methylspiro[1,3-dioxepane-2,6'-bicyclo[3.3.1]nonane]-3'-carboxylate
CID 134319455
[2-(3-bicyclo[3.3.1]nonanyl)-5-[(3-methylbicyclo[3.3.1]nonane-1-carbonyl)oxymethyl]-1,3-dioxolan-4-yl]methyl 3-methylbicyclo[3.3.1]nonane-3-carboxylate
CID 134319230
spiro[1,3-dioxane-2,2'-adamantane]-5-ylmethyl 1-hydroxy-7-methylbicyclo[3.3.1]nonane-3-carboxylate
CID 134312684
[2-(3-bicyclo[3.3.1]nonanyl)-1,3-dioxolan-4-yl]methyl 3-(5,5,6,6-tetrafluoro-1,3-dioxepan-2-yl)bicyclo[3.3.1]nonane-1-carboxylate
CID 134312681
methyl 3-ethylbicyclo[3.3.1]nonane-1-carboxylate
CID 123912108
oxolan-3-ylmethyl 1-(aminomethyl)cyclopentane-1-carboxylate
CID 115433872
5-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,5'-bicyclo[2.2.1]heptane]-2'-carboxylic acid
CID 159953449
[5-(adamantane-1-carbonyloxymethyl)-1'-methylspiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl adamantane-1-carboxylate;methane;(1'-methylspiro[1,3-dioxolane-2,4'-adamantane]-4-yl)methyl adamantane-1-carboxylate;(1'-methylspiro[1,3-dioxolane-2,4'-adamantane]-4-yl)methyl 4-oxoadamantane-1-carboxylate;5,5,6,6-tetrafluoro-1'-methylspiro[1,3-dioxepane-2,4'-adamantane]
CID 160937872

Frequently Asked Questions

What is the IUPAC name of (3'-methylspiro[1,3-dioxane-2,2'-bicyclo[3.3.1]nonane]-5-yl)methyl 3-methyl-4-oxobicyclo[3.3.1]nonane-1-carboxylate?
The IUPAC name of (3'-methylspiro[1,3-dioxane-2,2'-bicyclo[3.3.1]nonane]-5-yl)methyl 3-methyl-4-oxobicyclo[3.3.1]nonane-1-carboxylate (CID 146204936) is (3'-methylspiro[1,3-dioxane-2,2'-bicyclo[3.3.1]nonane]-5-yl)methyl 3-methyl-4-oxobicyclo[3.3.1]nonane-1-carboxylate.
What is the SMILES notation for (3'-methylspiro[1,3-dioxane-2,2'-bicyclo[3.3.1]nonane]-5-yl)methyl 3-methyl-4-oxobicyclo[3.3.1]nonane-1-carboxylate?
The canonical SMILES for (3'-methylspiro[1,3-dioxane-2,2'-bicyclo[3.3.1]nonane]-5-yl)methyl 3-methyl-4-oxobicyclo[3.3.1]nonane-1-carboxylate is CC1CC2(C(=O)OCC3COC4(OC3)C(C)CC3CCCC4C3)CCCC(C2)C1=O.
What is the InChIKey of (3'-methylspiro[1,3-dioxane-2,2'-bicyclo[3.3.1]nonane]-5-yl)methyl 3-methyl-4-oxobicyclo[3.3.1]nonane-1-carboxylate?
The InChIKey is VJRHQPYVHGQUJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38O5/c1-16-11-24(8-4-6-20(12-24)22(16)26)23(27)28-13-19-14-29-25(30-15-19)17(2)9-18-5-3-7-21(25)10-18/h16-21H,3-15H2,1-2H3.
What are the key properties of (3'-methylspiro[1,3-dioxane-2,2'-bicyclo[3.3.1]nonane]-5-yl)methyl 3-methyl-4-oxobicyclo[3.3.1]nonane-1-carboxylate?
(3'-methylspiro[1,3-dioxane-2,2'-bicyclo[3.3.1]nonane]-5-yl)methyl 3-methyl-4-oxobicyclo[3.3.1]nonane-1-carboxylate has a molecular weight of 418.57 g/mol, XLogP of 4.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3'-methylspiro[1,3-dioxane-2,2'-bicyclo[3.3.1]nonane]-5-yl)methyl 3-methyl-4-oxobicyclo[3.3.1]nonane-1-carboxylate is sourced from PubChem (CID 146204936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).