(3aS,4S,6aS)-4-ethyl-3-methyl-3-methylsulfanyl-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione

C10H14O4S — CID 10489637

IUPAC(3aS,4S,6aS)-4-ethyl-3-methyl-3-methylsulfanyl-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione
SMILESCC[C@@H]1OC(=O)[C@H]2OC(=O)C(C)(SC)[C@@H]12
InChIInChI=1S/C10H14O4S/c1-4-5-6-7(8(11)13-5)14-9(12)10(6,2)15-3/h5-7H,4H2,1-3H3/t5-,6-,7-,10?/m0/s1
InChIKeyZQRIUDLUVPSLPN-IGOKSWBJSA-N
MW230.28 g/mol
LogP0.99
Rot. Bonds2

About (3aS,4S,6aS)-4-ethyl-3-methyl-3-methylsulfanyl-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione

(3aS,4S,6aS)-4-ethyl-3-methyl-3-methylsulfanyl-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione (PubChem CID 10489637) has the molecular formula C10H14O4S and a molecular weight of 230.28 g/mol. Its IUPAC name is (3aS,4S,6aS)-4-ethyl-3-methyl-3-methylsulfanyl-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione.

Molecular Properties

Compound Name(3aS,4S,6aS)-4-ethyl-3-methyl-3-methylsulfanyl-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione
PubChem CID10489637
Molecular FormulaC10H14O4S
Molecular Weight230.28 g/mol
Exact Mass230.06
IUPAC Name(3aS,4S,6aS)-4-ethyl-3-methyl-3-methylsulfanyl-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione
SMILESCC[C@@H]1OC(=O)[C@H]2OC(=O)C(C)(SC)[C@@H]12
InChIInChI=1S/C10H14O4S/c1-4-5-6-7(8(11)13-5)14-9(12)10(6,2)15-3/h5-7H,4H2,1-3H3/t5-,6-,7-,10?/m0/s1
InChIKeyZQRIUDLUVPSLPN-IGOKSWBJSA-N
XLogP0.99
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.28
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,3aR,4R,6aR)-3-methyl-3-methylsulfanyl-4-octyl-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione
CID 11551413
4'-ethylspiro[3,4-dihydropyrazole-5,3'-4,6a-dihydro-3aH-furo[3,4-b]furan]-2',6'-dione
CID 135121425
(3S,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-one
CID 118423800
(6S)-6-ethyl-7-methoxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-one
CID 59901822
(3aR,4R,6aR)-4-ethyl-3,3a,4,6a-tetrahydro-2H-furo[2,3-c]furan-6-one
CID 11819270
5-ethyl-3-hydroxy-3,4-dimethyloxolan-2-one
CID 20781355
6-ethyl-3,4,5-trihydroxyoxan-2-one
CID 123675946
3-chloro-5-ethyl-4-methyloxolan-2-one
CID 126550365
(3R,5S,6R)-6-ethyl-3,5-dimethyloxane-2,4-dione
CID 53348666
(3S,4S,5R)-5-ethyl-3,4-dimethyl-2-oxooxolane-3-carbonitrile
CID 90207211
(3aS,6R)-6-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 130425860
(4S,5R,6R)-6-ethyl-4-hydroxy-3,5-dimethyloxan-2-one
CID 59511089

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,6aS)-4-ethyl-3-methyl-3-methylsulfanyl-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione?
The IUPAC name of (3aS,4S,6aS)-4-ethyl-3-methyl-3-methylsulfanyl-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione (CID 10489637) is (3aS,4S,6aS)-4-ethyl-3-methyl-3-methylsulfanyl-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione.
What is the SMILES notation for (3aS,4S,6aS)-4-ethyl-3-methyl-3-methylsulfanyl-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione?
The canonical SMILES for (3aS,4S,6aS)-4-ethyl-3-methyl-3-methylsulfanyl-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione is CC[C@@H]1OC(=O)[C@H]2OC(=O)C(C)(SC)[C@@H]12.
What is the InChIKey of (3aS,4S,6aS)-4-ethyl-3-methyl-3-methylsulfanyl-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione?
The InChIKey is ZQRIUDLUVPSLPN-IGOKSWBJSA-N. The full InChI is InChI=1S/C10H14O4S/c1-4-5-6-7(8(11)13-5)14-9(12)10(6,2)15-3/h5-7H,4H2,1-3H3/t5-,6-,7-,10?/m0/s1.
What are the key properties of (3aS,4S,6aS)-4-ethyl-3-methyl-3-methylsulfanyl-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione?
(3aS,4S,6aS)-4-ethyl-3-methyl-3-methylsulfanyl-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione has a molecular weight of 230.28 g/mol, XLogP of 0.99, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,6aS)-4-ethyl-3-methyl-3-methylsulfanyl-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione is sourced from PubChem (CID 10489637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).