(1S,2R,5'S,6R,8R)-4,4,5'-trimethylspiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10,2'-oxolane]

C13H20O5 — CID 42599431

IUPAC(1S,2R,5'S,6R,8R)-4,4,5'-trimethylspiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10,2'-oxolane]
SMILESC[C@H]1CCC2(C[C@H]3O[C@@H]4OC(C)(C)O[C@@H]4[C@H]3O2)O1
InChIInChI=1S/C13H20O5/c1-7-4-5-13(15-7)6-8-9(17-13)10-11(14-8)18-12(2,3)16-10/h7-11H,4-6H2,1-3H3/t7-,8+,9-,10+,11+,13?/m0/s1
InChIKeyVFHDGORGCBSTRR-CPCCDEMNSA-N
MW256.30 g/mol
LogP1.55
Rot. Bonds

About (1S,2R,5'S,6R,8R)-4,4,5'-trimethylspiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10,2'-oxolane]

(1S,2R,5'S,6R,8R)-4,4,5'-trimethylspiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10,2'-oxolane] (PubChem CID 42599431) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is (1S,2R,5'S,6R,8R)-4,4,5'-trimethylspiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10,2'-oxolane].

Molecular Properties

Compound Name(1S,2R,5'S,6R,8R)-4,4,5'-trimethylspiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10,2'-oxolane]
PubChem CID42599431
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Name(1S,2R,5'S,6R,8R)-4,4,5'-trimethylspiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10,2'-oxolane]
SMILESC[C@H]1CCC2(C[C@H]3O[C@@H]4OC(C)(C)O[C@@H]4[C@H]3O2)O1
InChIInChI=1S/C13H20O5/c1-7-4-5-13(15-7)6-8-9(17-13)10-11(14-8)18-12(2,3)16-10/h7-11H,4-6H2,1-3H3/t7-,8+,9-,10+,11+,13?/m0/s1
InChIKeyVFHDGORGCBSTRR-CPCCDEMNSA-N
XLogP1.55
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1S,2R,5'S,6R,8R)-4,4,5'-trimethylspiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10,2'-oxolane] with MolForge

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Related Compounds

(1S,2R,6R,8R,11R)-11-[[(1S,2R,6R,8R,11S)-4,4-dimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecan-11-yl]oxy]-4,4-dimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecane
CID 72723980
(1S,6R)-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-ol
CID 58077746
4,4-dimethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane
CID 73042620
(2S,3R,5S,9R)-2,3,9-trimethyl-1,10-dioxaspiro[4.5]decane
CID 10845202
(4S,6R,8R,10S)-4,10-dimethyl-5,7,9-trioxadispiro[5.1.58.26]pentadecane
CID 139254043
(3S,5R,7R,10S)-3,10-dimethyl-4,11,12,13-tetraoxadispiro[4.1.47.25]tridecane
CID 11637098
(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 134854494
2,2,5-trimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-7-ol
CID 130142145
(1S,2R,6R,8R,12R,13S)-4,4,12-trimethyl-3,5,7,14-tetraoxa-10-azatetracyclo[6.6.0.02,6.010,13]tetradecane-11-thione
CID 11065551
(1R,3R,10S,11R,15R)-13,13-dimethyl-4,9,12,14,16-pentaoxatetracyclo[8.6.0.03,8.011,15]hexadecan-8-ol
CID 11778004
(2R,4R,8R,9S)-6,6-dimethyl-3,5,7,10,12,14-hexaoxa-11-phosphatetracyclo[9.2.1.02,9.04,8]tetradecane
CID 23418548
(1S,2R,6R,8R)-4,4-dimethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-11-thione
CID 10911415

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5'S,6R,8R)-4,4,5'-trimethylspiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10,2'-oxolane]?
The IUPAC name of (1S,2R,5'S,6R,8R)-4,4,5'-trimethylspiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10,2'-oxolane] (CID 42599431) is (1S,2R,5'S,6R,8R)-4,4,5'-trimethylspiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10,2'-oxolane].
What is the SMILES notation for (1S,2R,5'S,6R,8R)-4,4,5'-trimethylspiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10,2'-oxolane]?
The canonical SMILES for (1S,2R,5'S,6R,8R)-4,4,5'-trimethylspiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10,2'-oxolane] is C[C@H]1CCC2(C[C@H]3O[C@@H]4OC(C)(C)O[C@@H]4[C@H]3O2)O1.
What is the InChIKey of (1S,2R,5'S,6R,8R)-4,4,5'-trimethylspiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10,2'-oxolane]?
The InChIKey is VFHDGORGCBSTRR-CPCCDEMNSA-N. The full InChI is InChI=1S/C13H20O5/c1-7-4-5-13(15-7)6-8-9(17-13)10-11(14-8)18-12(2,3)16-10/h7-11H,4-6H2,1-3H3/t7-,8+,9-,10+,11+,13?/m0/s1.
What are the key properties of (1S,2R,5'S,6R,8R)-4,4,5'-trimethylspiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10,2'-oxolane]?
(1S,2R,5'S,6R,8R)-4,4,5'-trimethylspiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10,2'-oxolane] has a molecular weight of 256.30 g/mol, XLogP of 1.55, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5'S,6R,8R)-4,4,5'-trimethylspiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10,2'-oxolane] is sourced from PubChem (CID 42599431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).