(2-methyl-2-adamantyl) 2-propan-2-ylspiro[1,2-dihydrothioxanthene-9,2'-1,3-dioxolane]-4'-carboxylate

C30H36O4S — CID 155440637

IUPAC(2-methyl-2-adamantyl) 2-propan-2-ylspiro[1,2-dihydrothioxanthene-9,2'-1,3-dioxolane]-4'-carboxylate
SMILESCC(C)C1C=CC2=C(C1)C1(OCC(C(=O)OC3(C)C4CC5CC(C4)CC3C5)O1)c1ccccc1S2
InChIInChI=1S/C30H36O4S/c1-17(2)20-8-9-27-24(15-20)30(23-6-4-5-7-26(23)35-27)32-16-25(33-30)28(31)34-29(3)21-11-18-10-19(13-21)14-22(29)12-18/h4-9,17-22,25H,10-16H2,1-3H3
InChIKeyPELCDGXJFJJVTQ-UHFFFAOYSA-N
MW492.68 g/mol
LogP6.60
Rot. Bonds3

About (2-methyl-2-adamantyl) 2-propan-2-ylspiro[1,2-dihydrothioxanthene-9,2'-1,3-dioxolane]-4'-carboxylate

(2-methyl-2-adamantyl) 2-propan-2-ylspiro[1,2-dihydrothioxanthene-9,2'-1,3-dioxolane]-4'-carboxylate (PubChem CID 155440637) has the molecular formula C30H36O4S and a molecular weight of 492.68 g/mol. Its IUPAC name is (2-methyl-2-adamantyl) 2-propan-2-ylspiro[1,2-dihydrothioxanthene-9,2'-1,3-dioxolane]-4'-carboxylate.

Molecular Properties

Compound Name(2-methyl-2-adamantyl) 2-propan-2-ylspiro[1,2-dihydrothioxanthene-9,2'-1,3-dioxolane]-4'-carboxylate
PubChem CID155440637
Molecular FormulaC30H36O4S
Molecular Weight492.68 g/mol
Exact Mass492.23
IUPAC Name(2-methyl-2-adamantyl) 2-propan-2-ylspiro[1,2-dihydrothioxanthene-9,2'-1,3-dioxolane]-4'-carboxylate
SMILESCC(C)C1C=CC2=C(C1)C1(OCC(C(=O)OC3(C)C4CC5CC(C4)CC3C5)O1)c1ccccc1S2
InChIInChI=1S/C30H36O4S/c1-17(2)20-8-9-27-24(15-20)30(23-6-4-5-7-26(23)35-27)32-16-25(33-30)28(31)34-29(3)21-11-18-10-19(13-21)14-22(29)12-18/h4-9,17-22,25H,10-16H2,1-3H3
InChIKeyPELCDGXJFJJVTQ-UHFFFAOYSA-N
XLogP6.60
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.68
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-methyl-2-adamantyl) 2-propan-2-ylspiro[1,2-dihydrothioxanthene-9,2'-1,3-dioxolane]-4'-carboxylate?
The IUPAC name of (2-methyl-2-adamantyl) 2-propan-2-ylspiro[1,2-dihydrothioxanthene-9,2'-1,3-dioxolane]-4'-carboxylate (CID 155440637) is (2-methyl-2-adamantyl) 2-propan-2-ylspiro[1,2-dihydrothioxanthene-9,2'-1,3-dioxolane]-4'-carboxylate.
What is the SMILES notation for (2-methyl-2-adamantyl) 2-propan-2-ylspiro[1,2-dihydrothioxanthene-9,2'-1,3-dioxolane]-4'-carboxylate?
The canonical SMILES for (2-methyl-2-adamantyl) 2-propan-2-ylspiro[1,2-dihydrothioxanthene-9,2'-1,3-dioxolane]-4'-carboxylate is CC(C)C1C=CC2=C(C1)C1(OCC(C(=O)OC3(C)C4CC5CC(C4)CC3C5)O1)c1ccccc1S2.
What is the InChIKey of (2-methyl-2-adamantyl) 2-propan-2-ylspiro[1,2-dihydrothioxanthene-9,2'-1,3-dioxolane]-4'-carboxylate?
The InChIKey is PELCDGXJFJJVTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36O4S/c1-17(2)20-8-9-27-24(15-20)30(23-6-4-5-7-26(23)35-27)32-16-25(33-30)28(31)34-29(3)21-11-18-10-19(13-21)14-22(29)12-18/h4-9,17-22,25H,10-16H2,1-3H3.
What are the key properties of (2-methyl-2-adamantyl) 2-propan-2-ylspiro[1,2-dihydrothioxanthene-9,2'-1,3-dioxolane]-4'-carboxylate?
(2-methyl-2-adamantyl) 2-propan-2-ylspiro[1,2-dihydrothioxanthene-9,2'-1,3-dioxolane]-4'-carboxylate has a molecular weight of 492.68 g/mol, XLogP of 6.60, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-2-adamantyl) 2-propan-2-ylspiro[1,2-dihydrothioxanthene-9,2'-1,3-dioxolane]-4'-carboxylate is sourced from PubChem (CID 155440637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).