1-adamantyl formate;2'-methoxyspiro[1,3-dioxolane-2,9'-thioxanthene]

C27H30O5S — CID 142285902

IUPAC1-adamantyl formate;2'-methoxyspiro[1,3-dioxolane-2,9'-thioxanthene]
SMILESCOc1ccc2c(c1)C1(OCCO1)c1ccccc1S2.O=COC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H14O3S.C11H16O2/c1-17-11-6-7-15-13(10-11)16(18-8-9-19-16)12-4-2-3-5-14(12)20-15;12-7-13-11-4-8-1-9(5-11)3-10(2-8)6-11/h2-7,10H,8-9H2,1H3;7-10H,1-6H2
InChIKeyPGGVHKORXWAPBC-UHFFFAOYSA-N
MW466.60 g/mol
LogP5.54
Rot. Bonds3

About 1-adamantyl formate;2'-methoxyspiro[1,3-dioxolane-2,9'-thioxanthene]

1-adamantyl formate;2'-methoxyspiro[1,3-dioxolane-2,9'-thioxanthene] (PubChem CID 142285902) has the molecular formula C27H30O5S and a molecular weight of 466.60 g/mol. Its IUPAC name is 1-adamantyl formate;2'-methoxyspiro[1,3-dioxolane-2,9'-thioxanthene].

Molecular Properties

Compound Name1-adamantyl formate;2'-methoxyspiro[1,3-dioxolane-2,9'-thioxanthene]
PubChem CID142285902
Molecular FormulaC27H30O5S
Molecular Weight466.60 g/mol
Exact Mass466.18
IUPAC Name1-adamantyl formate;2'-methoxyspiro[1,3-dioxolane-2,9'-thioxanthene]
SMILESCOc1ccc2c(c1)C1(OCCO1)c1ccccc1S2.O=COC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H14O3S.C11H16O2/c1-17-11-6-7-15-13(10-11)16(18-8-9-19-16)12-4-2-3-5-14(12)20-15;12-7-13-11-4-8-1-9(5-11)3-10(2-8)6-11/h2-7,10H,8-9H2,1H3;7-10H,1-6H2
InChIKeyPGGVHKORXWAPBC-UHFFFAOYSA-N
XLogP5.54
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.60
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-adamantyl formate;2'-methoxyspiro[1,3-dioxolane-2,9'-thioxanthene]?
The IUPAC name of 1-adamantyl formate;2'-methoxyspiro[1,3-dioxolane-2,9'-thioxanthene] (CID 142285902) is 1-adamantyl formate;2'-methoxyspiro[1,3-dioxolane-2,9'-thioxanthene].
What is the SMILES notation for 1-adamantyl formate;2'-methoxyspiro[1,3-dioxolane-2,9'-thioxanthene]?
The canonical SMILES for 1-adamantyl formate;2'-methoxyspiro[1,3-dioxolane-2,9'-thioxanthene] is COc1ccc2c(c1)C1(OCCO1)c1ccccc1S2.O=COC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-adamantyl formate;2'-methoxyspiro[1,3-dioxolane-2,9'-thioxanthene]?
The InChIKey is PGGVHKORXWAPBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O3S.C11H16O2/c1-17-11-6-7-15-13(10-11)16(18-8-9-19-16)12-4-2-3-5-14(12)20-15;12-7-13-11-4-8-1-9(5-11)3-10(2-8)6-11/h2-7,10H,8-9H2,1H3;7-10H,1-6H2.
What are the key properties of 1-adamantyl formate;2'-methoxyspiro[1,3-dioxolane-2,9'-thioxanthene]?
1-adamantyl formate;2'-methoxyspiro[1,3-dioxolane-2,9'-thioxanthene] has a molecular weight of 466.60 g/mol, XLogP of 5.54, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl formate;2'-methoxyspiro[1,3-dioxolane-2,9'-thioxanthene] is sourced from PubChem (CID 142285902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).