(1R,2R,6R,7S,9R,10R)-4,4,7,12,12-pentamethyl-10-propan-2-yl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane

C16H28O5 — CID 101023569

IUPAC(1R,2R,6R,7S,9R,10R)-4,4,7,12,12-pentamethyl-10-propan-2-yl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane
SMILESCC(C)[C@H]1OC(C)(C)O[C@H]2[C@@H]3OC(C)(C)O[C@@H]3[C@H](C)O[C@@H]21
InChIInChI=1S/C16H28O5/c1-8(2)10-12-14(21-15(4,5)18-10)13-11(9(3)17-12)19-16(6,7)20-13/h8-14H,1-7H3/t9-,10+,11+,12+,13+,14+/m0/s1
InChIKeyLHILEAYVVCIFKZ-YHBOFVJASA-N
MW300.40 g/mol
LogP2.47
Rot. Bonds1

About (1R,2R,6R,7S,9R,10R)-4,4,7,12,12-pentamethyl-10-propan-2-yl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane

(1R,2R,6R,7S,9R,10R)-4,4,7,12,12-pentamethyl-10-propan-2-yl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane (PubChem CID 101023569) has the molecular formula C16H28O5 and a molecular weight of 300.40 g/mol. Its IUPAC name is (1R,2R,6R,7S,9R,10R)-4,4,7,12,12-pentamethyl-10-propan-2-yl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane.

Molecular Properties

Compound Name(1R,2R,6R,7S,9R,10R)-4,4,7,12,12-pentamethyl-10-propan-2-yl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane
PubChem CID101023569
Molecular FormulaC16H28O5
Molecular Weight300.40 g/mol
Exact Mass300.19
IUPAC Name(1R,2R,6R,7S,9R,10R)-4,4,7,12,12-pentamethyl-10-propan-2-yl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane
SMILESCC(C)[C@H]1OC(C)(C)O[C@H]2[C@@H]3OC(C)(C)O[C@@H]3[C@H](C)O[C@@H]21
InChIInChI=1S/C16H28O5/c1-8(2)10-12-14(21-15(4,5)18-10)13-11(9(3)17-12)19-16(6,7)20-13/h8-14H,1-7H3/t9-,10+,11+,12+,13+,14+/m0/s1
InChIKeyLHILEAYVVCIFKZ-YHBOFVJASA-N
XLogP2.47
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1R,2R,6R,7S,9R,10R)-4,4,7,12,12-pentamethyl-10-propan-2-yl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane with MolForge

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Related Compounds

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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
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Frequently Asked Questions

What is the IUPAC name of (1R,2R,6R,7S,9R,10R)-4,4,7,12,12-pentamethyl-10-propan-2-yl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane?
The IUPAC name of (1R,2R,6R,7S,9R,10R)-4,4,7,12,12-pentamethyl-10-propan-2-yl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane (CID 101023569) is (1R,2R,6R,7S,9R,10R)-4,4,7,12,12-pentamethyl-10-propan-2-yl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane.
What is the SMILES notation for (1R,2R,6R,7S,9R,10R)-4,4,7,12,12-pentamethyl-10-propan-2-yl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane?
The canonical SMILES for (1R,2R,6R,7S,9R,10R)-4,4,7,12,12-pentamethyl-10-propan-2-yl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane is CC(C)[C@H]1OC(C)(C)O[C@H]2[C@@H]3OC(C)(C)O[C@@H]3[C@H](C)O[C@@H]21.
What is the InChIKey of (1R,2R,6R,7S,9R,10R)-4,4,7,12,12-pentamethyl-10-propan-2-yl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane?
The InChIKey is LHILEAYVVCIFKZ-YHBOFVJASA-N. The full InChI is InChI=1S/C16H28O5/c1-8(2)10-12-14(21-15(4,5)18-10)13-11(9(3)17-12)19-16(6,7)20-13/h8-14H,1-7H3/t9-,10+,11+,12+,13+,14+/m0/s1.
What are the key properties of (1R,2R,6R,7S,9R,10R)-4,4,7,12,12-pentamethyl-10-propan-2-yl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane?
(1R,2R,6R,7S,9R,10R)-4,4,7,12,12-pentamethyl-10-propan-2-yl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane has a molecular weight of 300.40 g/mol, XLogP of 2.47, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6R,7S,9R,10R)-4,4,7,12,12-pentamethyl-10-propan-2-yl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane is sourced from PubChem (CID 101023569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).