(3aR,6R,7S)-6-ethylsulfanyl-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol

C11H20O4S — CID 135043624

IUPAC(3aR,6R,7S)-6-ethylsulfanyl-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
SMILESCCS[C@H]1OC(C)[C@H]2OC(C)(C)OC2[C@@H]1O
InChIInChI=1S/C11H20O4S/c1-5-16-10-7(12)9-8(6(2)13-10)14-11(3,4)15-9/h6-10,12H,5H2,1-4H3/t6?,7-,8+,9?,10+/m0/s1
InChIKeyJCSCPCODNFLVFQ-AZGGWRLDSA-N
MW248.34 g/mol
LogP1.37
Rot. Bonds2

About (3aR,6R,7S)-6-ethylsulfanyl-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol

(3aR,6R,7S)-6-ethylsulfanyl-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol (PubChem CID 135043624) has the molecular formula C11H20O4S and a molecular weight of 248.34 g/mol. Its IUPAC name is (3aR,6R,7S)-6-ethylsulfanyl-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol.

Molecular Properties

Compound Name(3aR,6R,7S)-6-ethylsulfanyl-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
PubChem CID135043624
Molecular FormulaC11H20O4S
Molecular Weight248.34 g/mol
Exact Mass248.11
IUPAC Name(3aR,6R,7S)-6-ethylsulfanyl-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
SMILESCCS[C@H]1OC(C)[C@H]2OC(C)(C)OC2[C@@H]1O
InChIInChI=1S/C11H20O4S/c1-5-16-10-7(12)9-8(6(2)13-10)14-11(3,4)15-9/h6-10,12H,5H2,1-4H3/t6?,7-,8+,9?,10+/m0/s1
InChIKeyJCSCPCODNFLVFQ-AZGGWRLDSA-N
XLogP1.37
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
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,6R,7S)-6-ethylsulfanyl-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol with MolForge

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Launch Full Analysis

Related Compounds

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(2S,3R,4S,5R,6S)-2-[[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]sulfanylmethyl]-6-methoxyoxane-3,4,5-triol
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Frequently Asked Questions

What is the IUPAC name of (3aR,6R,7S)-6-ethylsulfanyl-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol?
The IUPAC name of (3aR,6R,7S)-6-ethylsulfanyl-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol (CID 135043624) is (3aR,6R,7S)-6-ethylsulfanyl-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol.
What is the SMILES notation for (3aR,6R,7S)-6-ethylsulfanyl-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol?
The canonical SMILES for (3aR,6R,7S)-6-ethylsulfanyl-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol is CCS[C@H]1OC(C)[C@H]2OC(C)(C)OC2[C@@H]1O.
What is the InChIKey of (3aR,6R,7S)-6-ethylsulfanyl-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol?
The InChIKey is JCSCPCODNFLVFQ-AZGGWRLDSA-N. The full InChI is InChI=1S/C11H20O4S/c1-5-16-10-7(12)9-8(6(2)13-10)14-11(3,4)15-9/h6-10,12H,5H2,1-4H3/t6?,7-,8+,9?,10+/m0/s1.
What are the key properties of (3aR,6R,7S)-6-ethylsulfanyl-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol?
(3aR,6R,7S)-6-ethylsulfanyl-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol has a molecular weight of 248.34 g/mol, XLogP of 1.37, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6R,7S)-6-ethylsulfanyl-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol is sourced from PubChem (CID 135043624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).