(3aR,7R,8aR)-spiro[3a,4,6,7,8,8a-hexahydrothiepino[3,4-d][1,3]dioxole-2,1'-cyclohexane]-7-ol

C12H20O3S — CID 24740902

IUPAC(3aR,7R,8aR)-spiro[3a,4,6,7,8,8a-hexahydrothiepino[3,4-d][1,3]dioxole-2,1'-cyclohexane]-7-ol
SMILESO[C@H]1CSC[C@@H]2OC3(CCCCC3)O[C@@H]2C1
InChIInChI=1S/C12H20O3S/c13-9-6-10-11(8-16-7-9)15-12(14-10)4-2-1-3-5-12/h9-11,13H,1-8H2/t9-,10-,11+/m1/s1
InChIKeyIHFAQBXADHNJDM-MXWKQRLJSA-N
MW244.36 g/mol
LogP1.93
Rot. Bonds

About (3aR,7R,8aR)-spiro[3a,4,6,7,8,8a-hexahydrothiepino[3,4-d][1,3]dioxole-2,1'-cyclohexane]-7-ol

(3aR,7R,8aR)-spiro[3a,4,6,7,8,8a-hexahydrothiepino[3,4-d][1,3]dioxole-2,1'-cyclohexane]-7-ol (PubChem CID 24740902) has the molecular formula C12H20O3S and a molecular weight of 244.36 g/mol. Its IUPAC name is (3aR,7R,8aR)-spiro[3a,4,6,7,8,8a-hexahydrothiepino[3,4-d][1,3]dioxole-2,1'-cyclohexane]-7-ol.

Molecular Properties

Compound Name(3aR,7R,8aR)-spiro[3a,4,6,7,8,8a-hexahydrothiepino[3,4-d][1,3]dioxole-2,1'-cyclohexane]-7-ol
PubChem CID24740902
Molecular FormulaC12H20O3S
Molecular Weight244.36 g/mol
Exact Mass244.11
IUPAC Name(3aR,7R,8aR)-spiro[3a,4,6,7,8,8a-hexahydrothiepino[3,4-d][1,3]dioxole-2,1'-cyclohexane]-7-ol
SMILESO[C@H]1CSC[C@@H]2OC3(CCCCC3)O[C@@H]2C1
InChIInChI=1S/C12H20O3S/c13-9-6-10-11(8-16-7-9)15-12(14-10)4-2-1-3-5-12/h9-11,13H,1-8H2/t9-,10-,11+/m1/s1
InChIKeyIHFAQBXADHNJDM-MXWKQRLJSA-N
XLogP1.93
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.36
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aR,7R,8aR)-spiro[3a,4,6,7,8,8a-hexahydrothiepino[3,4-d][1,3]dioxole-2,1'-cyclohexane]-7-ol with MolForge

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Related Compounds

(3aR,6aS)-spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]
CID 89101057
(3aS,4R,5R,6R,7aR)-spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4,5,6-triol
CID 102213371
CID 131971311
CID 131971311
(3aR,4R,5S,6R,7S,7aS)-spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4,5,6,7-tetrol
CID 125028313
(3aS,4R,5R,6S,7R,7aR)-spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4,5,6,7-tetrol
CID 26159467
(4S,5S,7aR)-spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4,5,6,7-tetrol
CID 71315075
(3aS,6R)-spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4,5,6,7-tetrol
CID 146872901
(3aR,6aS)-spiro[4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-ol
CID 102251763
5-(oxiran-2-yl)spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6-ol
CID 12775135
(3S,4R,6S)-6-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]oxane-3,4-diol
CID 101424166
(1R,2S,3S,7S,8S,9S)-11,11-di(propan-2-yl)spiro[4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecane-5,1'-cyclohexane]-2,8-diol
CID 131971280
(3aS,4R,6R,6aS)-6-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-ol
CID 57337795

Frequently Asked Questions

What is the IUPAC name of (3aR,7R,8aR)-spiro[3a,4,6,7,8,8a-hexahydrothiepino[3,4-d][1,3]dioxole-2,1'-cyclohexane]-7-ol?
The IUPAC name of (3aR,7R,8aR)-spiro[3a,4,6,7,8,8a-hexahydrothiepino[3,4-d][1,3]dioxole-2,1'-cyclohexane]-7-ol (CID 24740902) is (3aR,7R,8aR)-spiro[3a,4,6,7,8,8a-hexahydrothiepino[3,4-d][1,3]dioxole-2,1'-cyclohexane]-7-ol.
What is the SMILES notation for (3aR,7R,8aR)-spiro[3a,4,6,7,8,8a-hexahydrothiepino[3,4-d][1,3]dioxole-2,1'-cyclohexane]-7-ol?
The canonical SMILES for (3aR,7R,8aR)-spiro[3a,4,6,7,8,8a-hexahydrothiepino[3,4-d][1,3]dioxole-2,1'-cyclohexane]-7-ol is O[C@H]1CSC[C@@H]2OC3(CCCCC3)O[C@@H]2C1.
What is the InChIKey of (3aR,7R,8aR)-spiro[3a,4,6,7,8,8a-hexahydrothiepino[3,4-d][1,3]dioxole-2,1'-cyclohexane]-7-ol?
The InChIKey is IHFAQBXADHNJDM-MXWKQRLJSA-N. The full InChI is InChI=1S/C12H20O3S/c13-9-6-10-11(8-16-7-9)15-12(14-10)4-2-1-3-5-12/h9-11,13H,1-8H2/t9-,10-,11+/m1/s1.
What are the key properties of (3aR,7R,8aR)-spiro[3a,4,6,7,8,8a-hexahydrothiepino[3,4-d][1,3]dioxole-2,1'-cyclohexane]-7-ol?
(3aR,7R,8aR)-spiro[3a,4,6,7,8,8a-hexahydrothiepino[3,4-d][1,3]dioxole-2,1'-cyclohexane]-7-ol has a molecular weight of 244.36 g/mol, XLogP of 1.93, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7R,8aR)-spiro[3a,4,6,7,8,8a-hexahydrothiepino[3,4-d][1,3]dioxole-2,1'-cyclohexane]-7-ol is sourced from PubChem (CID 24740902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).