(3aR,6S,7R,7aR)-2,2-diethyl-6-methoxy-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]dioxol-7-ol

C11H20O4S — CID 162419996

IUPAC(3aR,6S,7R,7aR)-2,2-diethyl-6-methoxy-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]dioxol-7-ol
SMILESCCC1(CC)O[C@@H]2[C@@H](O)[C@@H](OC)SC[C@@H]2O1
InChIInChI=1S/C11H20O4S/c1-4-11(5-2)14-7-6-16-10(13-3)8(12)9(7)15-11/h7-10,12H,4-6H2,1-3H3/t7-,8+,9-,10-/m0/s1
InChIKeyKTENSODHKJKMCB-JXUBOQSCSA-N
MW248.34 g/mol
LogP1.37
Rot. Bonds3

About (3aR,6S,7R,7aR)-2,2-diethyl-6-methoxy-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]dioxol-7-ol

(3aR,6S,7R,7aR)-2,2-diethyl-6-methoxy-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]dioxol-7-ol (PubChem CID 162419996) has the molecular formula C11H20O4S and a molecular weight of 248.34 g/mol. Its IUPAC name is (3aR,6S,7R,7aR)-2,2-diethyl-6-methoxy-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]dioxol-7-ol.

Molecular Properties

Compound Name(3aR,6S,7R,7aR)-2,2-diethyl-6-methoxy-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]dioxol-7-ol
PubChem CID162419996
Molecular FormulaC11H20O4S
Molecular Weight248.34 g/mol
Exact Mass248.11
IUPAC Name(3aR,6S,7R,7aR)-2,2-diethyl-6-methoxy-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]dioxol-7-ol
SMILESCCC1(CC)O[C@@H]2[C@@H](O)[C@@H](OC)SC[C@@H]2O1
InChIInChI=1S/C11H20O4S/c1-4-11(5-2)14-7-6-16-10(13-3)8(12)9(7)15-11/h7-10,12H,4-6H2,1-3H3/t7-,8+,9-,10-/m0/s1
InChIKeyKTENSODHKJKMCB-JXUBOQSCSA-N
XLogP1.37
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.34
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aR,6S,7R,7aR)-2,2-diethyl-6-methoxy-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]dioxol-7-ol with MolForge

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Related Compounds

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(2S,3S,4S,5S)-2-(butylsulfanylmethyl)-5-methoxyoxolane-3,4-diol
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(1S,2S)-1-(1,3-dithian-2-yl)-2-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 392653
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(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(1,3-dithian-2-yl)ethanol
CID 14604461
(1S,2R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(1,3-dithian-2-yl)ethane-1,2-diol
CID 101684964
(1S)-3-deuterio-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-bis(ethylsulfanyl)propan-1-ol
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Frequently Asked Questions

What is the IUPAC name of (3aR,6S,7R,7aR)-2,2-diethyl-6-methoxy-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]dioxol-7-ol?
The IUPAC name of (3aR,6S,7R,7aR)-2,2-diethyl-6-methoxy-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]dioxol-7-ol (CID 162419996) is (3aR,6S,7R,7aR)-2,2-diethyl-6-methoxy-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]dioxol-7-ol.
What is the SMILES notation for (3aR,6S,7R,7aR)-2,2-diethyl-6-methoxy-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]dioxol-7-ol?
The canonical SMILES for (3aR,6S,7R,7aR)-2,2-diethyl-6-methoxy-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]dioxol-7-ol is CCC1(CC)O[C@@H]2[C@@H](O)[C@@H](OC)SC[C@@H]2O1.
What is the InChIKey of (3aR,6S,7R,7aR)-2,2-diethyl-6-methoxy-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]dioxol-7-ol?
The InChIKey is KTENSODHKJKMCB-JXUBOQSCSA-N. The full InChI is InChI=1S/C11H20O4S/c1-4-11(5-2)14-7-6-16-10(13-3)8(12)9(7)15-11/h7-10,12H,4-6H2,1-3H3/t7-,8+,9-,10-/m0/s1.
What are the key properties of (3aR,6S,7R,7aR)-2,2-diethyl-6-methoxy-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]dioxol-7-ol?
(3aR,6S,7R,7aR)-2,2-diethyl-6-methoxy-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]dioxol-7-ol has a molecular weight of 248.34 g/mol, XLogP of 1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6S,7R,7aR)-2,2-diethyl-6-methoxy-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]dioxol-7-ol is sourced from PubChem (CID 162419996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).