spiro[1,3-dioxane-2,2'-adamantane]-5-ylmethyl 1-hydroxy-7-methylbicyclo[3.3.1]nonane-3-carboxylate

C25H38O5 — CID 134312684

IUPACspiro[1,3-dioxane-2,2'-adamantane]-5-ylmethyl 1-hydroxy-7-methylbicyclo[3.3.1]nonane-3-carboxylate
SMILESCC1CC2CC(C(=O)OCC3COC4(OC3)C3CC5CC(C3)CC4C5)CC(O)(C1)C2
InChIInChI=1S/C25H38O5/c1-15-2-18-4-20(11-24(27,9-15)10-18)23(26)28-12-19-13-29-25(30-14-19)21-5-16-3-17(7-21)8-22(25)6-16/h15-22,27H,2-14H2,1H3
InChIKeyBSEZYZHYKAVAKH-UHFFFAOYSA-N
MW418.57 g/mol
LogP3.92
Rot. Bonds3

About spiro[1,3-dioxane-2,2'-adamantane]-5-ylmethyl 1-hydroxy-7-methylbicyclo[3.3.1]nonane-3-carboxylate

spiro[1,3-dioxane-2,2'-adamantane]-5-ylmethyl 1-hydroxy-7-methylbicyclo[3.3.1]nonane-3-carboxylate (PubChem CID 134312684) has the molecular formula C25H38O5 and a molecular weight of 418.57 g/mol. Its IUPAC name is spiro[1,3-dioxane-2,2'-adamantane]-5-ylmethyl 1-hydroxy-7-methylbicyclo[3.3.1]nonane-3-carboxylate.

Molecular Properties

Compound Namespiro[1,3-dioxane-2,2'-adamantane]-5-ylmethyl 1-hydroxy-7-methylbicyclo[3.3.1]nonane-3-carboxylate
PubChem CID134312684
Molecular FormulaC25H38O5
Molecular Weight418.57 g/mol
Exact Mass418.27
IUPAC Namespiro[1,3-dioxane-2,2'-adamantane]-5-ylmethyl 1-hydroxy-7-methylbicyclo[3.3.1]nonane-3-carboxylate
SMILESCC1CC2CC(C(=O)OCC3COC4(OC3)C3CC5CC(C3)CC4C5)CC(O)(C1)C2
InChIInChI=1S/C25H38O5/c1-15-2-18-4-20(11-24(27,9-15)10-18)23(26)28-12-19-13-29-25(30-14-19)21-5-16-3-17(7-21)8-22(25)6-16/h15-22,27H,2-14H2,1H3
InChIKeyBSEZYZHYKAVAKH-UHFFFAOYSA-N
XLogP3.92
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.57
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze spiro[1,3-dioxane-2,2'-adamantane]-5-ylmethyl 1-hydroxy-7-methylbicyclo[3.3.1]nonane-3-carboxylate with MolForge

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Related Compounds

[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
3-methylbicyclo[3.1.1]heptan-1-ol
CID 67034776
ethane;[5-[(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carbonyl)oxymethyl]spiro[1,3-dioxolane-2,2'-adamantane]-4-yl]methyl 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate
CID 163599314
5-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,5'-bicyclo[2.2.1]heptane]-2'-carboxylic acid
CID 159953449
(3-hydroxy-1-adamantyl)methyl oxetan-3-ylmethyl carbonate
CID 70808314
[5-(1-ethoxyethoxymethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate
CID 161143212
(5-aminospiro[1,3-dioxane-2,2'-adamantane]-5-yl)methanol
CID 99966245
(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
[5-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]-1'-methylspiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 3-hydroxyadamantane-1-carboxylate
CID 166037548
(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
2,2-difluoropropyl 4-(adamantane-1-carbonyloxymethyl)spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate
CID 118909095
adamantan-1-ol;azane
CID 66728775

Frequently Asked Questions

What is the IUPAC name of spiro[1,3-dioxane-2,2'-adamantane]-5-ylmethyl 1-hydroxy-7-methylbicyclo[3.3.1]nonane-3-carboxylate?
The IUPAC name of spiro[1,3-dioxane-2,2'-adamantane]-5-ylmethyl 1-hydroxy-7-methylbicyclo[3.3.1]nonane-3-carboxylate (CID 134312684) is spiro[1,3-dioxane-2,2'-adamantane]-5-ylmethyl 1-hydroxy-7-methylbicyclo[3.3.1]nonane-3-carboxylate.
What is the SMILES notation for spiro[1,3-dioxane-2,2'-adamantane]-5-ylmethyl 1-hydroxy-7-methylbicyclo[3.3.1]nonane-3-carboxylate?
The canonical SMILES for spiro[1,3-dioxane-2,2'-adamantane]-5-ylmethyl 1-hydroxy-7-methylbicyclo[3.3.1]nonane-3-carboxylate is CC1CC2CC(C(=O)OCC3COC4(OC3)C3CC5CC(C3)CC4C5)CC(O)(C1)C2.
What is the InChIKey of spiro[1,3-dioxane-2,2'-adamantane]-5-ylmethyl 1-hydroxy-7-methylbicyclo[3.3.1]nonane-3-carboxylate?
The InChIKey is BSEZYZHYKAVAKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38O5/c1-15-2-18-4-20(11-24(27,9-15)10-18)23(26)28-12-19-13-29-25(30-14-19)21-5-16-3-17(7-21)8-22(25)6-16/h15-22,27H,2-14H2,1H3.
What are the key properties of spiro[1,3-dioxane-2,2'-adamantane]-5-ylmethyl 1-hydroxy-7-methylbicyclo[3.3.1]nonane-3-carboxylate?
spiro[1,3-dioxane-2,2'-adamantane]-5-ylmethyl 1-hydroxy-7-methylbicyclo[3.3.1]nonane-3-carboxylate has a molecular weight of 418.57 g/mol, XLogP of 3.92, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[1,3-dioxane-2,2'-adamantane]-5-ylmethyl 1-hydroxy-7-methylbicyclo[3.3.1]nonane-3-carboxylate is sourced from PubChem (CID 134312684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).