(4R,6R)-4-butyl-2-(hydroxymethyl)-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-4-ol

C19H32O3 — CID 142113536

IUPAC(4R,6R)-4-butyl-2-(hydroxymethyl)-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-4-ol
SMILESCCCC[C@]1(O)C=C(CO)C23CC(CC[C@]2(C)C1)C(C)(C)O3
InChIInChI=1S/C19H32O3/c1-5-6-8-18(21)10-15(12-20)19-11-14(16(2,3)22-19)7-9-17(19,4)13-18/h10,14,20-21H,5-9,11-13H2,1-4H3/t14?,17-,18+,19?/m1/s1
InChIKeyPFOHAXINNOSSCI-UGAWAQNWSA-N
MW308.46 g/mol
LogP3.58
Rot. Bonds4

About (4R,6R)-4-butyl-2-(hydroxymethyl)-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-4-ol

(4R,6R)-4-butyl-2-(hydroxymethyl)-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-4-ol (PubChem CID 142113536) has the molecular formula C19H32O3 and a molecular weight of 308.46 g/mol. Its IUPAC name is (4R,6R)-4-butyl-2-(hydroxymethyl)-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-4-ol.

Molecular Properties

Compound Name(4R,6R)-4-butyl-2-(hydroxymethyl)-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-4-ol
PubChem CID142113536
Molecular FormulaC19H32O3
Molecular Weight308.46 g/mol
Exact Mass308.24
IUPAC Name(4R,6R)-4-butyl-2-(hydroxymethyl)-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-4-ol
SMILESCCCC[C@]1(O)C=C(CO)C23CC(CC[C@]2(C)C1)C(C)(C)O3
InChIInChI=1S/C19H32O3/c1-5-6-8-18(21)10-15(12-20)19-11-14(16(2,3)22-19)7-9-17(19,4)13-18/h10,14,20-21H,5-9,11-13H2,1-4H3/t14?,17-,18+,19?/m1/s1
InChIKeyPFOHAXINNOSSCI-UGAWAQNWSA-N
XLogP3.58
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.46
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R,6R)-4-butyl-2-(hydroxymethyl)-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-4-ol?
The IUPAC name of (4R,6R)-4-butyl-2-(hydroxymethyl)-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-4-ol (CID 142113536) is (4R,6R)-4-butyl-2-(hydroxymethyl)-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-4-ol.
What is the SMILES notation for (4R,6R)-4-butyl-2-(hydroxymethyl)-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-4-ol?
The canonical SMILES for (4R,6R)-4-butyl-2-(hydroxymethyl)-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-4-ol is CCCC[C@]1(O)C=C(CO)C23CC(CC[C@]2(C)C1)C(C)(C)O3.
What is the InChIKey of (4R,6R)-4-butyl-2-(hydroxymethyl)-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-4-ol?
The InChIKey is PFOHAXINNOSSCI-UGAWAQNWSA-N. The full InChI is InChI=1S/C19H32O3/c1-5-6-8-18(21)10-15(12-20)19-11-14(16(2,3)22-19)7-9-17(19,4)13-18/h10,14,20-21H,5-9,11-13H2,1-4H3/t14?,17-,18+,19?/m1/s1.
What are the key properties of (4R,6R)-4-butyl-2-(hydroxymethyl)-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-4-ol?
(4R,6R)-4-butyl-2-(hydroxymethyl)-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-4-ol has a molecular weight of 308.46 g/mol, XLogP of 3.58, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6R)-4-butyl-2-(hydroxymethyl)-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-4-ol is sourced from PubChem (CID 142113536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).