(1S)-1-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]but-3-yn-1-ol

C15H22O6 — CID 15400258

IUPAC(1S)-1-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]but-3-yn-1-ol
SMILESC#CC[C@H](O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C15H22O6/c1-6-7-8(16)9-10-11(19-14(2,3)18-10)12-13(17-9)21-15(4,5)20-12/h1,8-13,16H,7H2,2-5H3/t8-,9+,10-,11-,12+,13+/m0/s1
InChIKeyMBPKFZZNHAFOQX-LIBFEPKXSA-N
MW298.34 g/mol
LogP0.77
Rot. Bonds2

About (1S)-1-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]but-3-yn-1-ol

(1S)-1-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]but-3-yn-1-ol (PubChem CID 15400258) has the molecular formula C15H22O6 and a molecular weight of 298.34 g/mol. Its IUPAC name is (1S)-1-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]but-3-yn-1-ol.

Molecular Properties

Compound Name(1S)-1-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]but-3-yn-1-ol
PubChem CID15400258
Molecular FormulaC15H22O6
Molecular Weight298.34 g/mol
Exact Mass298.14
IUPAC Name(1S)-1-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]but-3-yn-1-ol
SMILESC#CC[C@H](O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C15H22O6/c1-6-7-8(16)9-10-11(19-14(2,3)18-10)12-13(17-9)21-15(4,5)20-12/h1,8-13,16H,7H2,2-5H3/t8-,9+,10-,11-,12+,13+/m0/s1
InChIKeyMBPKFZZNHAFOQX-LIBFEPKXSA-N
XLogP0.77
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (1S)-1-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]but-3-yn-1-ol with MolForge

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Related Compounds

(3S)-3-hydroxy-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propanoic acid
CID 101040730
(3R)-3-[(3aR,5R,6R,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-hydroxypropanenitrile
CID 92840293
(1R)-1-[(3aS,5R,6R,6aS)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]but-3-yn-1-ol
CID 11109943
(3aR,5S,6S,6aR)-5-(1-hydroxy-2-prop-2-ynylsulfanylethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 102503729
(1R)-1-[(3aR,5R,6S,6aS)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
CID 6541035
1-[(3aR,5R,6R)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
CID 51340641
(3aR,5S,6R,6aR)-5-[(1S)-2-fluoro-1-hydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 134986159
(3aR,5S,6S,6aR)-5-[(1S)-2-chloro-1-hydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 3081514
(3aR,5R,6aS)-5-(2-amino-1-hydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 46780242
5-(2-amino-1-hydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 3607829
(3aR,5R,6S,6aR)-5-[(1S)-2-amino-1-hydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 129354002
(3aR,5R,6aS)-5-(2-amino-1-hydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol;hydrochloride
CID 46780241

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]but-3-yn-1-ol?
The IUPAC name of (1S)-1-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]but-3-yn-1-ol (CID 15400258) is (1S)-1-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]but-3-yn-1-ol.
What is the SMILES notation for (1S)-1-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]but-3-yn-1-ol?
The canonical SMILES for (1S)-1-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]but-3-yn-1-ol is C#CC[C@H](O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of (1S)-1-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]but-3-yn-1-ol?
The InChIKey is MBPKFZZNHAFOQX-LIBFEPKXSA-N. The full InChI is InChI=1S/C15H22O6/c1-6-7-8(16)9-10-11(19-14(2,3)18-10)12-13(17-9)21-15(4,5)20-12/h1,8-13,16H,7H2,2-5H3/t8-,9+,10-,11-,12+,13+/m0/s1.
What are the key properties of (1S)-1-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]but-3-yn-1-ol?
(1S)-1-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]but-3-yn-1-ol has a molecular weight of 298.34 g/mol, XLogP of 0.77, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]but-3-yn-1-ol is sourced from PubChem (CID 15400258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).