(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-8-[(1S)-1-prop-2-enoxyethyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane

C16H26O6 — CID 22858641

IUPAC(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-8-[(1S)-1-prop-2-enoxyethyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
SMILESC=CCO[C@@H](C)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C16H26O6/c1-7-8-17-9(2)10-11-12(20-15(3,4)19-11)13-14(18-10)22-16(5,6)21-13/h7,9-14H,1,8H2,2-6H3/t9-,10+,11-,12-,13+,14+/m0/s1
InChIKeyFRUPLCXQSGXOMK-XNBXPENISA-N
MW314.38 g/mol
LogP1.97
Rot. Bonds4

About (1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-8-[(1S)-1-prop-2-enoxyethyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane

(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-8-[(1S)-1-prop-2-enoxyethyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane (PubChem CID 22858641) has the molecular formula C16H26O6 and a molecular weight of 314.38 g/mol. Its IUPAC name is (1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-8-[(1S)-1-prop-2-enoxyethyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane.

Molecular Properties

Compound Name(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-8-[(1S)-1-prop-2-enoxyethyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
PubChem CID22858641
Molecular FormulaC16H26O6
Molecular Weight314.38 g/mol
Exact Mass314.17
IUPAC Name(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-8-[(1S)-1-prop-2-enoxyethyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
SMILESC=CCO[C@@H](C)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C16H26O6/c1-7-8-17-9(2)10-11-12(20-15(3,4)19-11)13-14(18-10)22-16(5,6)21-13/h7,9-14H,1,8H2,2-6H3/t9-,10+,11-,12-,13+,14+/m0/s1
InChIKeyFRUPLCXQSGXOMK-XNBXPENISA-N
XLogP1.97
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-8-[(1S)-1-prop-2-enoxyethyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane with MolForge

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Related Compounds

2-[(S)-hydroxy-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]but-3-enoic acid
CID 101040734
(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
propan-2-yl (2S)-2-amino-2-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]acetate
CID 101234664
(1S,2R,6R,8R,9S)-8-[(1E)-buta-1,3-dienyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 132564276
(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
2-bromo-2-[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]acetic acid
CID 11257124
[(1S)-1-[(3aR,5S,6S,6aR)-2,2-dimethyl-6-prop-2-enoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]pent-4-enoxy]-tert-butyl-dimethylsilane
CID 11211698
2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-prop-2-enoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-phenylmethoxyethanol
CID 134930827
(2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylic acid
CID 51062769
(1S,2R,9S)-8-ethyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 138721407
(1S,2R,6R,8R,9S)-8-ethyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 70895184
2-hydroxy-1-[(1S,2R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propan-1-one
CID 91179854

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-8-[(1S)-1-prop-2-enoxyethyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
The IUPAC name of (1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-8-[(1S)-1-prop-2-enoxyethyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane (CID 22858641) is (1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-8-[(1S)-1-prop-2-enoxyethyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane.
What is the SMILES notation for (1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-8-[(1S)-1-prop-2-enoxyethyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
The canonical SMILES for (1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-8-[(1S)-1-prop-2-enoxyethyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane is C=CCO[C@@H](C)[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,2R,6R,8R,9S)-4,4,11,11-tetramethyl-8-[(1S)-1-prop-2-enoxyethyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
The InChIKey is FRUPLCXQSGXOMK-XNBXPENISA-N. The full InChI is InChI=1S/C16H26O6/c1-7-8-17-9(2)10-11-12(20-15(3,4)19-11)13-14(18-10)22-16(5,6)21-13/h7,9-14H,1,8H2,2-6H3/t9-,10+,11-,12-,13+,14+/m0/s1.
What are the key properties of (1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-8-[(1S)-1-prop-2-enoxyethyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-8-[(1S)-1-prop-2-enoxyethyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane has a molecular weight of 314.38 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-8-[(1S)-1-prop-2-enoxyethyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane is sourced from PubChem (CID 22858641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).