(3R,3aR,4R,6aR)-3-methyl-3-methylsulfanyl-4-octyl-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione

C16H26O4S — CID 11551413

IUPAC(3R,3aR,4R,6aR)-3-methyl-3-methylsulfanyl-4-octyl-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione
SMILESCCCCCCCC[C@H]1OC(=O)[C@@H]2OC(=O)[C@](C)(SC)[C@H]12
InChIInChI=1S/C16H26O4S/c1-4-5-6-7-8-9-10-11-12-13(14(17)19-11)20-15(18)16(12,2)21-3/h11-13H,4-10H2,1-3H3/t11-,12-,13-,16-/m1/s1
InChIKeyHNKFYCQFQMRXJN-BRXULGCHSA-N
MW314.45 g/mol
LogP3.33
Rot. Bonds8

About (3R,3aR,4R,6aR)-3-methyl-3-methylsulfanyl-4-octyl-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione

(3R,3aR,4R,6aR)-3-methyl-3-methylsulfanyl-4-octyl-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione (PubChem CID 11551413) has the molecular formula C16H26O4S and a molecular weight of 314.45 g/mol. Its IUPAC name is (3R,3aR,4R,6aR)-3-methyl-3-methylsulfanyl-4-octyl-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione.

Molecular Properties

Compound Name(3R,3aR,4R,6aR)-3-methyl-3-methylsulfanyl-4-octyl-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione
PubChem CID11551413
Molecular FormulaC16H26O4S
Molecular Weight314.45 g/mol
Exact Mass314.16
IUPAC Name(3R,3aR,4R,6aR)-3-methyl-3-methylsulfanyl-4-octyl-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione
SMILESCCCCCCCC[C@H]1OC(=O)[C@@H]2OC(=O)[C@](C)(SC)[C@H]12
InChIInChI=1S/C16H26O4S/c1-4-5-6-7-8-9-10-11-12-13(14(17)19-11)20-15(18)16(12,2)21-3/h11-13H,4-10H2,1-3H3/t11-,12-,13-,16-/m1/s1
InChIKeyHNKFYCQFQMRXJN-BRXULGCHSA-N
XLogP3.33
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3R,3aR,4R,6aR)-3-methyl-3-methylsulfanyl-4-octyl-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3aS,4S,6aS)-4-ethyl-3-methyl-3-methylsulfanyl-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione
CID 10489637
(3S,4S)-4-nonyl-3-octyloxetan-2-one
CID 146344694
3-tetradecanoyl-4-tridecyloxetan-2-one
CID 146344704
3,4-dihydroxy-5-tricosyloxolan-2-one
CID 78384597
(3S,4S,5R)-3-methyl-5-tridecyl-4-[tris(methylsulfanyl)methyl]oxolan-2-one
CID 11604489
(4R,5S)-4-(iodomethyl)-3,3-dimethyl-5-pentyloxolan-2-one
CID 102355828
(3S,4R)-3-butyl-4-pentyloxetan-2-one;(3R,4R)-3-butyl-4-pentyloxetan-2-one;methane
CID 158289159
(3R,4S,5S)-4-methyl-3,5-dipentyloxolan-2-one
CID 10752571
(4R,5S)-4-methylsulfanyl-5-octyloxolan-2-one
CID 132551224
3,6-diheptyl-1,4-dioxane-2,5-dione
CID 14460388
(3S,4S)-3-pentyl-4-propyloxetan-2-one
CID 86576801
(3R,4R)-3-decyl-4-[4-[3-(dimethylamino)propylsulfanyl]butyl]oxetan-2-one
CID 56641600

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,4R,6aR)-3-methyl-3-methylsulfanyl-4-octyl-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione?
The IUPAC name of (3R,3aR,4R,6aR)-3-methyl-3-methylsulfanyl-4-octyl-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione (CID 11551413) is (3R,3aR,4R,6aR)-3-methyl-3-methylsulfanyl-4-octyl-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione.
What is the SMILES notation for (3R,3aR,4R,6aR)-3-methyl-3-methylsulfanyl-4-octyl-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione?
The canonical SMILES for (3R,3aR,4R,6aR)-3-methyl-3-methylsulfanyl-4-octyl-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione is CCCCCCCC[C@H]1OC(=O)[C@@H]2OC(=O)[C@](C)(SC)[C@H]12.
What is the InChIKey of (3R,3aR,4R,6aR)-3-methyl-3-methylsulfanyl-4-octyl-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione?
The InChIKey is HNKFYCQFQMRXJN-BRXULGCHSA-N. The full InChI is InChI=1S/C16H26O4S/c1-4-5-6-7-8-9-10-11-12-13(14(17)19-11)20-15(18)16(12,2)21-3/h11-13H,4-10H2,1-3H3/t11-,12-,13-,16-/m1/s1.
What are the key properties of (3R,3aR,4R,6aR)-3-methyl-3-methylsulfanyl-4-octyl-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione?
(3R,3aR,4R,6aR)-3-methyl-3-methylsulfanyl-4-octyl-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione has a molecular weight of 314.45 g/mol, XLogP of 3.33, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,4R,6aR)-3-methyl-3-methylsulfanyl-4-octyl-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione is sourced from PubChem (CID 11551413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).