(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 4-hydroxyadamantane-1-carboxylate;(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 4-oxoadamantane-1-carboxylate

C34H50O10 — CID 158930704

IUPAC(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 4-hydroxyadamantane-1-carboxylate;(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 4-oxoadamantane-1-carboxylate
SMILESCC1(C)OCC(COC(=O)C23CC4CC(C2)C(=O)C(C4)C3)O1.CC1(C)OCC(COC(=O)C23CC4CC(C2)C(O)C(C4)C3)O1
InChIInChI=1S/C17H26O5.C17H24O5/c2*1-16(2)21-9-13(22-16)8-20-15(19)17-5-10-3-11(6-17)14(18)12(4-10)7-17/h10-14,18H,3-9H2,1-2H3;10-13H,3-9H2,1-2H3
InChIKeyJJAAVHRRDJULRA-UHFFFAOYSA-N
MW618.76 g/mol
LogP3.94
Rot. Bonds6

About (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 4-hydroxyadamantane-1-carboxylate;(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 4-oxoadamantane-1-carboxylate

(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 4-hydroxyadamantane-1-carboxylate;(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 4-oxoadamantane-1-carboxylate (PubChem CID 158930704) has the molecular formula C34H50O10 and a molecular weight of 618.76 g/mol. Its IUPAC name is (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 4-hydroxyadamantane-1-carboxylate;(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 4-oxoadamantane-1-carboxylate.

Molecular Properties

Compound Name(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 4-hydroxyadamantane-1-carboxylate;(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 4-oxoadamantane-1-carboxylate
PubChem CID158930704
Molecular FormulaC34H50O10
Molecular Weight618.76 g/mol
Exact Mass618.34
IUPAC Name(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 4-hydroxyadamantane-1-carboxylate;(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 4-oxoadamantane-1-carboxylate
SMILESCC1(C)OCC(COC(=O)C23CC4CC(C2)C(=O)C(C4)C3)O1.CC1(C)OCC(COC(=O)C23CC4CC(C2)C(O)C(C4)C3)O1
InChIInChI=1S/C17H26O5.C17H24O5/c2*1-16(2)21-9-13(22-16)8-20-15(19)17-5-10-3-11(6-17)14(18)12(4-10)7-17/h10-14,18H,3-9H2,1-2H3;10-13H,3-9H2,1-2H3
InChIKeyJJAAVHRRDJULRA-UHFFFAOYSA-N
XLogP3.94
TPSA126.82 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.76
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

[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
[(2R)-oxiran-2-yl]methyl adamantane-1-carboxylate
CID 915609
1,4-dioxaspiro[4.5]decan-3-ylmethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate
CID 67891232
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 1-methylcyclohexane-1-carboxylate
CID 54127614
adamantane-1-carboxylate;2-carboxyphenolate;4-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate;4-[(4-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate;3-hydroxyadamantane-1-carboxylate;4-(hydroxymethyl)spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate;4-oxoadamantane-1-carboxylate;5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate;octakis(triethylazanium)
CID 158460980
[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxymethanethioic S-acid
CID 145333613
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-[[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-oxoethyl]amino]acetate
CID 132839018
4-aminoadamantane-1-carboxylic acid;4-oxoadamantane-1-carboxylic acid
CID 159203089
1-(4-hydroxy-1-adamantyl)ethanone
CID 14147100
4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;[1'-(2,2-difluoropropanoyloxy)spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl 4-oxoadamantane-1-carboxylate
CID 158291655
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-methoxyacetate
CID 91593989
ethyl 3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxopropanoate
CID 129410617

Frequently Asked Questions

What is the IUPAC name of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 4-hydroxyadamantane-1-carboxylate;(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 4-oxoadamantane-1-carboxylate?
The IUPAC name of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 4-hydroxyadamantane-1-carboxylate;(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 4-oxoadamantane-1-carboxylate (CID 158930704) is (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 4-hydroxyadamantane-1-carboxylate;(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 4-oxoadamantane-1-carboxylate.
What is the SMILES notation for (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 4-hydroxyadamantane-1-carboxylate;(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 4-oxoadamantane-1-carboxylate?
The canonical SMILES for (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 4-hydroxyadamantane-1-carboxylate;(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 4-oxoadamantane-1-carboxylate is CC1(C)OCC(COC(=O)C23CC4CC(C2)C(=O)C(C4)C3)O1.CC1(C)OCC(COC(=O)C23CC4CC(C2)C(O)C(C4)C3)O1.
What is the InChIKey of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 4-hydroxyadamantane-1-carboxylate;(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 4-oxoadamantane-1-carboxylate?
The InChIKey is JJAAVHRRDJULRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O5.C17H24O5/c2*1-16(2)21-9-13(22-16)8-20-15(19)17-5-10-3-11(6-17)14(18)12(4-10)7-17/h10-14,18H,3-9H2,1-2H3;10-13H,3-9H2,1-2H3.
What are the key properties of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 4-hydroxyadamantane-1-carboxylate;(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 4-oxoadamantane-1-carboxylate?
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 4-hydroxyadamantane-1-carboxylate;(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 4-oxoadamantane-1-carboxylate has a molecular weight of 618.76 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 4-hydroxyadamantane-1-carboxylate;(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 4-oxoadamantane-1-carboxylate is sourced from PubChem (CID 158930704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).