(1R,2S,4S,6S,7R)-4-[(2S)-heptan-2-yl]oxy-1,10,10-trimethyl-3-oxatricyclo[5.2.1.02,6]decane

C19H34O2 — CID 15091824

IUPAC(1R,2S,4S,6S,7R)-4-[(2S)-heptan-2-yl]oxy-1,10,10-trimethyl-3-oxatricyclo[5.2.1.02,6]decane
SMILESCCCCC[C@H](C)O[C@@H]1C[C@H]2[C@H]3CC[C@@](C)([C@H]2O1)C3(C)C
InChIInChI=1S/C19H34O2/c1-6-7-8-9-13(2)20-16-12-14-15-10-11-19(5,17(14)21-16)18(15,3)4/h13-17H,6-12H2,1-5H3/t13-,14-,15+,16-,17-,19-/m0/s1
InChIKeyJWGYGBZNUZGPRP-VGTAHMJBSA-N
MW294.48 g/mol
LogP5.16
Rot. Bonds6

About (1R,2S,4S,6S,7R)-4-[(2S)-heptan-2-yl]oxy-1,10,10-trimethyl-3-oxatricyclo[5.2.1.02,6]decane

(1R,2S,4S,6S,7R)-4-[(2S)-heptan-2-yl]oxy-1,10,10-trimethyl-3-oxatricyclo[5.2.1.02,6]decane (PubChem CID 15091824) has the molecular formula C19H34O2 and a molecular weight of 294.48 g/mol. Its IUPAC name is (1R,2S,4S,6S,7R)-4-[(2S)-heptan-2-yl]oxy-1,10,10-trimethyl-3-oxatricyclo[5.2.1.02,6]decane.

Molecular Properties

Compound Name(1R,2S,4S,6S,7R)-4-[(2S)-heptan-2-yl]oxy-1,10,10-trimethyl-3-oxatricyclo[5.2.1.02,6]decane
PubChem CID15091824
Molecular FormulaC19H34O2
Molecular Weight294.48 g/mol
Exact Mass294.26
IUPAC Name(1R,2S,4S,6S,7R)-4-[(2S)-heptan-2-yl]oxy-1,10,10-trimethyl-3-oxatricyclo[5.2.1.02,6]decane
SMILESCCCCC[C@H](C)O[C@@H]1C[C@H]2[C@H]3CC[C@@](C)([C@H]2O1)C3(C)C
InChIInChI=1S/C19H34O2/c1-6-7-8-9-13(2)20-16-12-14-15-10-11-19(5,17(14)21-16)18(15,3)4/h13-17H,6-12H2,1-5H3/t13-,14-,15+,16-,17-,19-/m0/s1
InChIKeyJWGYGBZNUZGPRP-VGTAHMJBSA-N
XLogP5.16
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.48
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S,6S,7R)-4-[(2S)-heptan-2-yl]oxy-1,10,10-trimethyl-3-oxatricyclo[5.2.1.02,6]decane?
The IUPAC name of (1R,2S,4S,6S,7R)-4-[(2S)-heptan-2-yl]oxy-1,10,10-trimethyl-3-oxatricyclo[5.2.1.02,6]decane (CID 15091824) is (1R,2S,4S,6S,7R)-4-[(2S)-heptan-2-yl]oxy-1,10,10-trimethyl-3-oxatricyclo[5.2.1.02,6]decane.
What is the SMILES notation for (1R,2S,4S,6S,7R)-4-[(2S)-heptan-2-yl]oxy-1,10,10-trimethyl-3-oxatricyclo[5.2.1.02,6]decane?
The canonical SMILES for (1R,2S,4S,6S,7R)-4-[(2S)-heptan-2-yl]oxy-1,10,10-trimethyl-3-oxatricyclo[5.2.1.02,6]decane is CCCCC[C@H](C)O[C@@H]1C[C@H]2[C@H]3CC[C@@](C)([C@H]2O1)C3(C)C.
What is the InChIKey of (1R,2S,4S,6S,7R)-4-[(2S)-heptan-2-yl]oxy-1,10,10-trimethyl-3-oxatricyclo[5.2.1.02,6]decane?
The InChIKey is JWGYGBZNUZGPRP-VGTAHMJBSA-N. The full InChI is InChI=1S/C19H34O2/c1-6-7-8-9-13(2)20-16-12-14-15-10-11-19(5,17(14)21-16)18(15,3)4/h13-17H,6-12H2,1-5H3/t13-,14-,15+,16-,17-,19-/m0/s1.
What are the key properties of (1R,2S,4S,6S,7R)-4-[(2S)-heptan-2-yl]oxy-1,10,10-trimethyl-3-oxatricyclo[5.2.1.02,6]decane?
(1R,2S,4S,6S,7R)-4-[(2S)-heptan-2-yl]oxy-1,10,10-trimethyl-3-oxatricyclo[5.2.1.02,6]decane has a molecular weight of 294.48 g/mol, XLogP of 5.16, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S,6S,7R)-4-[(2S)-heptan-2-yl]oxy-1,10,10-trimethyl-3-oxatricyclo[5.2.1.02,6]decane is sourced from PubChem (CID 15091824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).