(1R)-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-en-1-ol

C15H24O6 — CID 134973222

IUPAC(1R)-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-en-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/C15H24O6/c1-6-7-8(16)9-10-11(19-14(2,3)18-10)12-13(17-9)21-15(4,5)20-12/h6,8-13,16H,1,7H2,2-5H3/t8-,9-,10+,11+,12-,13-/m1/s1
InChIKeyQIHTWBHCKCZUIA-PQCBQTOFSA-N
MW300.35 g/mol
LogP1.32
Rot. Bonds3

About (1R)-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-en-1-ol

(1R)-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-en-1-ol (PubChem CID 134973222) has the molecular formula C15H24O6 and a molecular weight of 300.35 g/mol. Its IUPAC name is (1R)-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-en-1-ol.

Molecular Properties

Compound Name(1R)-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-en-1-ol
PubChem CID134973222
Molecular FormulaC15H24O6
Molecular Weight300.35 g/mol
Exact Mass300.16
IUPAC Name(1R)-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-en-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/C15H24O6/c1-6-7-8(16)9-10-11(19-14(2,3)18-10)12-13(17-9)21-15(4,5)20-12/h6,8-13,16H,1,7H2,2-5H3/t8-,9-,10+,11+,12-,13-/m1/s1
InChIKeyQIHTWBHCKCZUIA-PQCBQTOFSA-N
XLogP1.32
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R)-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-en-1-ol with MolForge

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Related Compounds

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CID 44442293
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(undec-10-enyloxy)-tetrahydro-2H-pyran-3,4,5-triol
CID 44442294
(2R,3R,4R,5R)-2-((R)-1,2-dihydroxyethyl)-5-(undec-10-enyloxy)-tetrahydrofuran-3,4-diol
CID 44442295
(2R,3R,4R,5S)-2-((R)-1,2-dihydroxyethyl)-5-(undec-10-enyloxy)-tetrahydrofuran-3,4-diol
CID 44442296
(2S,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)-2-prop-2-enyloxane-3,4,5-triol
CID 129637651
Allyl-lactose
CID 129820050
(2R,3R,4R,5S,6R)-2-(hydroxymethyl)-6-oct-7-enoxyoxane-3,4,5-triol
CID 42627501
1-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]but-3-en-1-ol
CID 11095962
(1R)-1-[(4S,5R)-2,2-dimethyl-5-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]-1,3-dioxolan-4-yl]prop-2-en-1-ol
CID 11288754
(1R)-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]prop-2-en-1-ol
CID 14015641
(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]prop-2-en-1-ol
CID 14015642
(2S,3S,4S,5S)-2-(dimethoxymethyl)-5-prop-2-enyloxolane-3,4-diol
CID 24905943

Frequently Asked Questions

What is the IUPAC name of (1R)-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-en-1-ol?
The IUPAC name of (1R)-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-en-1-ol (CID 134973222) is (1R)-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-en-1-ol.
What is the SMILES notation for (1R)-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-en-1-ol?
The canonical SMILES for (1R)-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-en-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 (1R)-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-en-1-ol?
The InChIKey is QIHTWBHCKCZUIA-PQCBQTOFSA-N. The full InChI is InChI=1S/C15H24O6/c1-6-7-8(16)9-10-11(19-14(2,3)18-10)12-13(17-9)21-15(4,5)20-12/h6,8-13,16H,1,7H2,2-5H3/t8-,9-,10+,11+,12-,13-/m1/s1.
What are the key properties of (1R)-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-en-1-ol?
(1R)-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-en-1-ol has a molecular weight of 300.35 g/mol, XLogP of 1.32, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-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-en-1-ol is sourced from PubChem (CID 134973222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).