methyl (3'S,5'S)-spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate

C14H20O4 — CID 75365645

IUPACmethyl (3'S,5'S)-spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate
SMILESCOC(=O)C12CC3C[C@@H](C1)C1(OCCO1)[C@@H](C3)C2
InChIInChI=1S/C14H20O4/c1-16-12(15)13-6-9-4-10(7-13)14(11(5-9)8-13)17-2-3-18-14/h9-11H,2-8H2,1H3/t9?,10-,11-,13?/m0/s1
InChIKeyIJJBOFUSNCAQQK-ZRZGDYATSA-N
MW252.31 g/mol
LogP1.73
Rot. Bonds1

About methyl (3'S,5'S)-spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate

methyl (3'S,5'S)-spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate (PubChem CID 75365645) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is methyl (3'S,5'S)-spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate.

Molecular Properties

Compound Namemethyl (3'S,5'S)-spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate
PubChem CID75365645
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Namemethyl (3'S,5'S)-spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate
SMILESCOC(=O)C12CC3C[C@@H](C1)C1(OCCO1)[C@@H](C3)C2
InChIInChI=1S/C14H20O4/c1-16-12(15)13-6-9-4-10(7-13)14(11(5-9)8-13)17-2-3-18-14/h9-11H,2-8H2,1H3/t9?,10-,11-,13?/m0/s1
InChIKeyIJJBOFUSNCAQQK-ZRZGDYATSA-N
XLogP1.73
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (3S,6R)-tricyclo[4.3.1.13,8]undecane-1-carboxylate
CID 102239853
2,2-difluoropropyl spiro[1,3-dioxane-2,4'-adamantane]-1'-carboxylate
CID 121401572
1,1-difluoro-2-(spiro[1,3-dioxane-2,4'-adamantane]-1'-carbonyloxy)propane-1-sulfonic acid
CID 165006447
[2,2,3,3-tetrafluoro-4-(2-methylprop-2-enoyloxy)butyl] spiro[1,3-dioxane-2,4'-adamantane]-1'-carboxylate
CID 122501787
1,1-difluoro-2-oxo-2-[2,2,3,3-tetrafluoro-4-(spiro[1,3-dioxolane-2,4'-adamantane]-1'-carbonyloxy)butoxy]ethanesulfonic acid
CID 121464149
spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl 2,2-difluoropropanoate
CID 58108095
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
1'-tert-butylspiro[1,3-dioxolane-2,4'-adamantane]
CID 13075074
1'-fluorospiro[1,3-dioxolane-2,4'-adamantane]
CID 91619929
methyl 2-oxabicyclo[2.1.1]hexane-4-carboxylate
CID 155892487
methyl (5R,7R)-3-aminoadamantane-1-carboxylate
CID 23309146
1-(4-hydroxy-4-methyl-1-adamantyl)ethanone
CID 122499390

Frequently Asked Questions

What is the IUPAC name of methyl (3'S,5'S)-spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate?
The IUPAC name of methyl (3'S,5'S)-spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate (CID 75365645) is methyl (3'S,5'S)-spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate.
What is the SMILES notation for methyl (3'S,5'S)-spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate?
The canonical SMILES for methyl (3'S,5'S)-spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate is COC(=O)C12CC3C[C@@H](C1)C1(OCCO1)[C@@H](C3)C2.
What is the InChIKey of methyl (3'S,5'S)-spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate?
The InChIKey is IJJBOFUSNCAQQK-ZRZGDYATSA-N. The full InChI is InChI=1S/C14H20O4/c1-16-12(15)13-6-9-4-10(7-13)14(11(5-9)8-13)17-2-3-18-14/h9-11H,2-8H2,1H3/t9?,10-,11-,13?/m0/s1.
What are the key properties of methyl (3'S,5'S)-spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate?
methyl (3'S,5'S)-spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate has a molecular weight of 252.31 g/mol, XLogP of 1.73, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3'S,5'S)-spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate is sourced from PubChem (CID 75365645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).