(1R,2S,6R,7S,8S,9S)-4,4,12,12-tetramethylspiro[3,5,11,13-tetraoxatricyclo[7.4.0.02,6]tridecane-8,2'-oxirane]-7-ol

C14H22O6 — CID 11254674

IUPAC(1R,2S,6R,7S,8S,9S)-4,4,12,12-tetramethylspiro[3,5,11,13-tetraoxatricyclo[7.4.0.02,6]tridecane-8,2'-oxirane]-7-ol
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@H](O)[C@@]1(CO1)[C@H]1COC(C)(C)O[C@@H]21
InChIInChI=1S/C14H22O6/c1-12(2)16-5-7-8(18-12)9-10(20-13(3,4)19-9)11(15)14(7)6-17-14/h7-11,15H,5-6H2,1-4H3/t7-,8+,9-,10-,11-,14+/m0/s1
InChIKeyAZUXBAWGXRNWDK-GLXDMVIJSA-N
MW286.32 g/mol
LogP0.42
Rot. Bonds

About (1R,2S,6R,7S,8S,9S)-4,4,12,12-tetramethylspiro[3,5,11,13-tetraoxatricyclo[7.4.0.02,6]tridecane-8,2'-oxirane]-7-ol

(1R,2S,6R,7S,8S,9S)-4,4,12,12-tetramethylspiro[3,5,11,13-tetraoxatricyclo[7.4.0.02,6]tridecane-8,2'-oxirane]-7-ol (PubChem CID 11254674) has the molecular formula C14H22O6 and a molecular weight of 286.32 g/mol. Its IUPAC name is (1R,2S,6R,7S,8S,9S)-4,4,12,12-tetramethylspiro[3,5,11,13-tetraoxatricyclo[7.4.0.02,6]tridecane-8,2'-oxirane]-7-ol.

Molecular Properties

Compound Name(1R,2S,6R,7S,8S,9S)-4,4,12,12-tetramethylspiro[3,5,11,13-tetraoxatricyclo[7.4.0.02,6]tridecane-8,2'-oxirane]-7-ol
PubChem CID11254674
Molecular FormulaC14H22O6
Molecular Weight286.32 g/mol
Exact Mass286.14
IUPAC Name(1R,2S,6R,7S,8S,9S)-4,4,12,12-tetramethylspiro[3,5,11,13-tetraoxatricyclo[7.4.0.02,6]tridecane-8,2'-oxirane]-7-ol
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@H](O)[C@@]1(CO1)[C@H]1COC(C)(C)O[C@@H]21
InChIInChI=1S/C14H22O6/c1-12(2)16-5-7-8(18-12)9-10(20-13(3,4)19-9)11(15)14(7)6-17-14/h7-11,15H,5-6H2,1-4H3/t7-,8+,9-,10-,11-,14+/m0/s1
InChIKeyAZUXBAWGXRNWDK-GLXDMVIJSA-N
XLogP0.42
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1R,2S,6R,7S,8S,9S)-4,4,12,12-tetramethylspiro[3,5,11,13-tetraoxatricyclo[7.4.0.02,6]tridecane-8,2'-oxirane]-7-ol with MolForge

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Related Compounds

(1R,2S,6R,7S,8R,9S)-4,4,12,12-tetramethyl-8-[(2-phenylethylamino)methyl]-3,5,11,13-tetraoxatricyclo[7.4.0.02,6]tridecane-7,8-diol
CID 11315772
(3aR,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol
CID 12719632
(3aR,4R,6S,6aR)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol
CID 11436871
(4R,6S)-2,2,5-trimethyl-4-[(4R,5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]-6-[(4S,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]-1,3-dioxane
CID 11003579
(1R,2R,6S,7S,9R)-4,4,7,12,12-pentamethyl-3,5,11,13-tetraoxatricyclo[7.4.0.02,6]tridecane
CID 102157576
(3aR,4R,7R,7aR)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one
CID 14466796
(3aS,4S,5R,7aR)-2,2-dimethylspiro[4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5,2'-oxirane]-4-ol
CID 11333120
methyl (3aR,4R,7S,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6,7-dihydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-carboxylate
CID 102229442
2,2-dimethyl-1,3-dioxolan-4-ol;methanol
CID 70486322
(4aR,7S,7aS)-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-ol
CID 102332171
(4R,5R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-5-[(2R)-3-methyloxiran-2-yl]-1,3-dioxolane
CID 102250343
(4aR,7R,7aR)-7-hydroxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one
CID 53362287

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,7S,8S,9S)-4,4,12,12-tetramethylspiro[3,5,11,13-tetraoxatricyclo[7.4.0.02,6]tridecane-8,2'-oxirane]-7-ol?
The IUPAC name of (1R,2S,6R,7S,8S,9S)-4,4,12,12-tetramethylspiro[3,5,11,13-tetraoxatricyclo[7.4.0.02,6]tridecane-8,2'-oxirane]-7-ol (CID 11254674) is (1R,2S,6R,7S,8S,9S)-4,4,12,12-tetramethylspiro[3,5,11,13-tetraoxatricyclo[7.4.0.02,6]tridecane-8,2'-oxirane]-7-ol.
What is the SMILES notation for (1R,2S,6R,7S,8S,9S)-4,4,12,12-tetramethylspiro[3,5,11,13-tetraoxatricyclo[7.4.0.02,6]tridecane-8,2'-oxirane]-7-ol?
The canonical SMILES for (1R,2S,6R,7S,8S,9S)-4,4,12,12-tetramethylspiro[3,5,11,13-tetraoxatricyclo[7.4.0.02,6]tridecane-8,2'-oxirane]-7-ol is CC1(C)O[C@@H]2[C@H](O1)[C@H](O)[C@@]1(CO1)[C@H]1COC(C)(C)O[C@@H]21.
What is the InChIKey of (1R,2S,6R,7S,8S,9S)-4,4,12,12-tetramethylspiro[3,5,11,13-tetraoxatricyclo[7.4.0.02,6]tridecane-8,2'-oxirane]-7-ol?
The InChIKey is AZUXBAWGXRNWDK-GLXDMVIJSA-N. The full InChI is InChI=1S/C14H22O6/c1-12(2)16-5-7-8(18-12)9-10(20-13(3,4)19-9)11(15)14(7)6-17-14/h7-11,15H,5-6H2,1-4H3/t7-,8+,9-,10-,11-,14+/m0/s1.
What are the key properties of (1R,2S,6R,7S,8S,9S)-4,4,12,12-tetramethylspiro[3,5,11,13-tetraoxatricyclo[7.4.0.02,6]tridecane-8,2'-oxirane]-7-ol?
(1R,2S,6R,7S,8S,9S)-4,4,12,12-tetramethylspiro[3,5,11,13-tetraoxatricyclo[7.4.0.02,6]tridecane-8,2'-oxirane]-7-ol has a molecular weight of 286.32 g/mol, XLogP of 0.42, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,7S,8S,9S)-4,4,12,12-tetramethylspiro[3,5,11,13-tetraoxatricyclo[7.4.0.02,6]tridecane-8,2'-oxirane]-7-ol is sourced from PubChem (CID 11254674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).