7'-decyl-5'-methylspiro[1,3-dithiolane-2,2'-6,8-dioxabicyclo[3.2.1]octane]

C19H34O2S2 — CID 14688819

IUPAC7'-decyl-5'-methylspiro[1,3-dithiolane-2,2'-6,8-dioxabicyclo[3.2.1]octane]
SMILESCCCCCCCCCCC1OC2(C)CCC3(SCCS3)C1O2
InChIInChI=1S/C19H34O2S2/c1-3-4-5-6-7-8-9-10-11-16-17-19(22-14-15-23-19)13-12-18(2,20-16)21-17/h16-17H,3-15H2,1-2H3
InChIKeyGTQZWTJEUYNCDO-UHFFFAOYSA-N
MW358.61 g/mol
LogP5.99
Rot. Bonds9

About 7'-decyl-5'-methylspiro[1,3-dithiolane-2,2'-6,8-dioxabicyclo[3.2.1]octane]

7'-decyl-5'-methylspiro[1,3-dithiolane-2,2'-6,8-dioxabicyclo[3.2.1]octane] (PubChem CID 14688819) has the molecular formula C19H34O2S2 and a molecular weight of 358.61 g/mol. Its IUPAC name is 7'-decyl-5'-methylspiro[1,3-dithiolane-2,2'-6,8-dioxabicyclo[3.2.1]octane].

Molecular Properties

Compound Name7'-decyl-5'-methylspiro[1,3-dithiolane-2,2'-6,8-dioxabicyclo[3.2.1]octane]
PubChem CID14688819
Molecular FormulaC19H34O2S2
Molecular Weight358.61 g/mol
Exact Mass358.20
IUPAC Name7'-decyl-5'-methylspiro[1,3-dithiolane-2,2'-6,8-dioxabicyclo[3.2.1]octane]
SMILESCCCCCCCCCCC1OC2(C)CCC3(SCCS3)C1O2
InChIInChI=1S/C19H34O2S2/c1-3-4-5-6-7-8-9-10-11-16-17-19(22-14-15-23-19)13-12-18(2,20-16)21-17/h16-17H,3-15H2,1-2H3
InChIKeyGTQZWTJEUYNCDO-UHFFFAOYSA-N
XLogP5.99
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.61
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 7'-decyl-5'-methylspiro[1,3-dithiolane-2,2'-6,8-dioxabicyclo[3.2.1]octane] with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7'-decyl-5'-methylspiro[1,3-dithiolane-2,2'-6,8-dioxabicyclo[3.2.1]octane]?
The IUPAC name of 7'-decyl-5'-methylspiro[1,3-dithiolane-2,2'-6,8-dioxabicyclo[3.2.1]octane] (CID 14688819) is 7'-decyl-5'-methylspiro[1,3-dithiolane-2,2'-6,8-dioxabicyclo[3.2.1]octane].
What is the SMILES notation for 7'-decyl-5'-methylspiro[1,3-dithiolane-2,2'-6,8-dioxabicyclo[3.2.1]octane]?
The canonical SMILES for 7'-decyl-5'-methylspiro[1,3-dithiolane-2,2'-6,8-dioxabicyclo[3.2.1]octane] is CCCCCCCCCCC1OC2(C)CCC3(SCCS3)C1O2.
What is the InChIKey of 7'-decyl-5'-methylspiro[1,3-dithiolane-2,2'-6,8-dioxabicyclo[3.2.1]octane]?
The InChIKey is GTQZWTJEUYNCDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O2S2/c1-3-4-5-6-7-8-9-10-11-16-17-19(22-14-15-23-19)13-12-18(2,20-16)21-17/h16-17H,3-15H2,1-2H3.
What are the key properties of 7'-decyl-5'-methylspiro[1,3-dithiolane-2,2'-6,8-dioxabicyclo[3.2.1]octane]?
7'-decyl-5'-methylspiro[1,3-dithiolane-2,2'-6,8-dioxabicyclo[3.2.1]octane] has a molecular weight of 358.61 g/mol, XLogP of 5.99, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7'-decyl-5'-methylspiro[1,3-dithiolane-2,2'-6,8-dioxabicyclo[3.2.1]octane] is sourced from PubChem (CID 14688819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).