(3R,3aS,6R,7S,7aS)-3,6-dimethyl-7-[2-(2-methyl-1,3-dithiolan-2-yl)ethyl]-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one

C16H26O2S2 — CID 101224068

IUPAC(3R,3aS,6R,7S,7aS)-3,6-dimethyl-7-[2-(2-methyl-1,3-dithiolan-2-yl)ethyl]-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
SMILESC[C@@H]1CC[C@@H]2[C@@H](OC(=O)[C@@H]2C)[C@H]1CCC1(C)SCCS1
InChIInChI=1S/C16H26O2S2/c1-10-4-5-13-11(2)15(17)18-14(13)12(10)6-7-16(3)19-8-9-20-16/h10-14H,4-9H2,1-3H3/t10-,11-,12+,13+,14+/m1/s1
InChIKeyCSRIYWUTPXRSCQ-DGTMBMJNSA-N
MW314.52 g/mol
LogP4.19
Rot. Bonds3

About (3R,3aS,6R,7S,7aS)-3,6-dimethyl-7-[2-(2-methyl-1,3-dithiolan-2-yl)ethyl]-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one

(3R,3aS,6R,7S,7aS)-3,6-dimethyl-7-[2-(2-methyl-1,3-dithiolan-2-yl)ethyl]-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one (PubChem CID 101224068) has the molecular formula C16H26O2S2 and a molecular weight of 314.52 g/mol. Its IUPAC name is (3R,3aS,6R,7S,7aS)-3,6-dimethyl-7-[2-(2-methyl-1,3-dithiolan-2-yl)ethyl]-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one.

Molecular Properties

Compound Name(3R,3aS,6R,7S,7aS)-3,6-dimethyl-7-[2-(2-methyl-1,3-dithiolan-2-yl)ethyl]-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
PubChem CID101224068
Molecular FormulaC16H26O2S2
Molecular Weight314.52 g/mol
Exact Mass314.14
IUPAC Name(3R,3aS,6R,7S,7aS)-3,6-dimethyl-7-[2-(2-methyl-1,3-dithiolan-2-yl)ethyl]-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
SMILESC[C@@H]1CC[C@@H]2[C@@H](OC(=O)[C@@H]2C)[C@H]1CCC1(C)SCCS1
InChIInChI=1S/C16H26O2S2/c1-10-4-5-13-11(2)15(17)18-14(13)12(10)6-7-16(3)19-8-9-20-16/h10-14H,4-9H2,1-3H3/t10-,11-,12+,13+,14+/m1/s1
InChIKeyCSRIYWUTPXRSCQ-DGTMBMJNSA-N
XLogP4.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.52
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3R,3aS,6R,7S,7aS)-3,6-dimethyl-7-[2-(2-methyl-1,3-dithiolan-2-yl)ethyl]-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3aS,6R,7S,7aS)-3,6-dimethyl-7-[2-(2-methyl-1,3-dithiolan-2-yl)ethyl]-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one?
The IUPAC name of (3R,3aS,6R,7S,7aS)-3,6-dimethyl-7-[2-(2-methyl-1,3-dithiolan-2-yl)ethyl]-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one (CID 101224068) is (3R,3aS,6R,7S,7aS)-3,6-dimethyl-7-[2-(2-methyl-1,3-dithiolan-2-yl)ethyl]-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one.
What is the SMILES notation for (3R,3aS,6R,7S,7aS)-3,6-dimethyl-7-[2-(2-methyl-1,3-dithiolan-2-yl)ethyl]-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one?
The canonical SMILES for (3R,3aS,6R,7S,7aS)-3,6-dimethyl-7-[2-(2-methyl-1,3-dithiolan-2-yl)ethyl]-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one is C[C@@H]1CC[C@@H]2[C@@H](OC(=O)[C@@H]2C)[C@H]1CCC1(C)SCCS1.
What is the InChIKey of (3R,3aS,6R,7S,7aS)-3,6-dimethyl-7-[2-(2-methyl-1,3-dithiolan-2-yl)ethyl]-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one?
The InChIKey is CSRIYWUTPXRSCQ-DGTMBMJNSA-N. The full InChI is InChI=1S/C16H26O2S2/c1-10-4-5-13-11(2)15(17)18-14(13)12(10)6-7-16(3)19-8-9-20-16/h10-14H,4-9H2,1-3H3/t10-,11-,12+,13+,14+/m1/s1.
What are the key properties of (3R,3aS,6R,7S,7aS)-3,6-dimethyl-7-[2-(2-methyl-1,3-dithiolan-2-yl)ethyl]-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one?
(3R,3aS,6R,7S,7aS)-3,6-dimethyl-7-[2-(2-methyl-1,3-dithiolan-2-yl)ethyl]-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one has a molecular weight of 314.52 g/mol, XLogP of 4.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,6R,7S,7aS)-3,6-dimethyl-7-[2-(2-methyl-1,3-dithiolan-2-yl)ethyl]-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one is sourced from PubChem (CID 101224068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).