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

C39H52F2O8 — CID 167712308

IUPAC[(3'S,4S,5S)-5-(adamantane-1-carbonyloxymethyl)-1'-(2,2-difluoropropanoyloxy)spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl adamantane-1-carboxylate
SMILESCC(F)(F)C(=O)OC12CC3CC(C1)C1(O[C@@H](COC(=O)C45CC6CC(CC(C6)C4)C5)[C@H](COC(=O)C45CC6CC(CC(C6)C4)C5)O1)[C@@H](C3)C2
InChIInChI=1S/C39H52F2O8/c1-35(40,41)32(42)49-38-16-27-8-28(17-38)39(29(9-27)18-38)47-30(19-45-33(43)36-10-21-2-22(11-36)4-23(3-21)12-36)31(48-39)20-46-34(44)37-13-24-5-25(14-37)7-26(6-24)15-37/h21-31H,2-20H2,1H3/t21?,22?,23?,24?,25?,26?,27?,28-,29?,30-,31-,36?,37?,38?,39?/m0/s1
InChIKeyHBGALMIJXFSYDI-WKTVBRNJSA-N
MW686.83 g/mol
LogP6.76
Rot. Bonds8

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

[(3'S,4S,5S)-5-(adamantane-1-carbonyloxymethyl)-1'-(2,2-difluoropropanoyloxy)spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl adamantane-1-carboxylate (PubChem CID 167712308) has the molecular formula C39H52F2O8 and a molecular weight of 686.83 g/mol. Its IUPAC name is [(3'S,4S,5S)-5-(adamantane-1-carbonyloxymethyl)-1'-(2,2-difluoropropanoyloxy)spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl adamantane-1-carboxylate.

Molecular Properties

Compound Name[(3'S,4S,5S)-5-(adamantane-1-carbonyloxymethyl)-1'-(2,2-difluoropropanoyloxy)spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl adamantane-1-carboxylate
PubChem CID167712308
Molecular FormulaC39H52F2O8
Molecular Weight686.83 g/mol
Exact Mass686.36
IUPAC Name[(3'S,4S,5S)-5-(adamantane-1-carbonyloxymethyl)-1'-(2,2-difluoropropanoyloxy)spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl adamantane-1-carboxylate
SMILESCC(F)(F)C(=O)OC12CC3CC(C1)C1(O[C@@H](COC(=O)C45CC6CC(CC(C6)C4)C5)[C@H](COC(=O)C45CC6CC(CC(C6)C4)C5)O1)[C@@H](C3)C2
InChIInChI=1S/C39H52F2O8/c1-35(40,41)32(42)49-38-16-27-8-28(17-38)39(29(9-27)18-38)47-30(19-45-33(43)36-10-21-2-22(11-36)4-23(3-21)12-36)31(48-39)20-46-34(44)37-13-24-5-25(14-37)7-26(6-24)15-37/h21-31H,2-20H2,1H3/t21?,22?,23?,24?,25?,26?,27?,28-,29?,30-,31-,36?,37?,38?,39?/m0/s1
InChIKeyHBGALMIJXFSYDI-WKTVBRNJSA-N
XLogP6.76
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.83
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(3'S,4S,5S)-5-(adamantane-1-carbonyloxymethyl)-1'-(2,2-difluoropropanoyloxy)spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl adamantane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3'S,4S,5S)-5-(adamantane-1-carbonyloxymethyl)-1'-(2,2-difluoropropanoyloxy)spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl adamantane-1-carboxylate?
The IUPAC name of [(3'S,4S,5S)-5-(adamantane-1-carbonyloxymethyl)-1'-(2,2-difluoropropanoyloxy)spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl adamantane-1-carboxylate (CID 167712308) is [(3'S,4S,5S)-5-(adamantane-1-carbonyloxymethyl)-1'-(2,2-difluoropropanoyloxy)spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl adamantane-1-carboxylate.
What is the SMILES notation for [(3'S,4S,5S)-5-(adamantane-1-carbonyloxymethyl)-1'-(2,2-difluoropropanoyloxy)spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl adamantane-1-carboxylate?
The canonical SMILES for [(3'S,4S,5S)-5-(adamantane-1-carbonyloxymethyl)-1'-(2,2-difluoropropanoyloxy)spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl adamantane-1-carboxylate is CC(F)(F)C(=O)OC12CC3CC(C1)C1(O[C@@H](COC(=O)C45CC6CC(CC(C6)C4)C5)[C@H](COC(=O)C45CC6CC(CC(C6)C4)C5)O1)[C@@H](C3)C2.
What is the InChIKey of [(3'S,4S,5S)-5-(adamantane-1-carbonyloxymethyl)-1'-(2,2-difluoropropanoyloxy)spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl adamantane-1-carboxylate?
The InChIKey is HBGALMIJXFSYDI-WKTVBRNJSA-N. The full InChI is InChI=1S/C39H52F2O8/c1-35(40,41)32(42)49-38-16-27-8-28(17-38)39(29(9-27)18-38)47-30(19-45-33(43)36-10-21-2-22(11-36)4-23(3-21)12-36)31(48-39)20-46-34(44)37-13-24-5-25(14-37)7-26(6-24)15-37/h21-31H,2-20H2,1H3/t21?,22?,23?,24?,25?,26?,27?,28-,29?,30-,31-,36?,37?,38?,39?/m0/s1.
What are the key properties of [(3'S,4S,5S)-5-(adamantane-1-carbonyloxymethyl)-1'-(2,2-difluoropropanoyloxy)spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl adamantane-1-carboxylate?
[(3'S,4S,5S)-5-(adamantane-1-carbonyloxymethyl)-1'-(2,2-difluoropropanoyloxy)spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl adamantane-1-carboxylate has a molecular weight of 686.83 g/mol, XLogP of 6.76, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3'S,4S,5S)-5-(adamantane-1-carbonyloxymethyl)-1'-(2,2-difluoropropanoyloxy)spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl adamantane-1-carboxylate is sourced from PubChem (CID 167712308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).