(1R,11S)-1,9,10,10,14-pentamethyl-5-pentyl-2-oxatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-7-ol

C23H36O2 — CID 129213117

IUPAC(1R,11S)-1,9,10,10,14-pentamethyl-5-pentyl-2-oxatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-7-ol
SMILESCCCCCc1cc(O)c2c(c1)O[C@]1(C)CC[C@@H](C1C)C(C)(C)C2C
InChIInChI=1S/C23H36O2/c1-7-8-9-10-17-13-19(24)21-16(3)22(4,5)18-11-12-23(6,15(18)2)25-20(21)14-17/h13-16,18,24H,7-12H2,1-6H3/t15?,16?,18-,23+/m0/s1
InChIKeyDEKGRIJBKMYKHK-MIRXVNBUSA-N
MW344.54 g/mol
LogP6.45
Rot. Bonds4

About (1R,11S)-1,9,10,10,14-pentamethyl-5-pentyl-2-oxatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-7-ol

(1R,11S)-1,9,10,10,14-pentamethyl-5-pentyl-2-oxatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-7-ol (PubChem CID 129213117) has the molecular formula C23H36O2 and a molecular weight of 344.54 g/mol. Its IUPAC name is (1R,11S)-1,9,10,10,14-pentamethyl-5-pentyl-2-oxatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-7-ol.

Molecular Properties

Compound Name(1R,11S)-1,9,10,10,14-pentamethyl-5-pentyl-2-oxatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-7-ol
PubChem CID129213117
Molecular FormulaC23H36O2
Molecular Weight344.54 g/mol
Exact Mass344.27
IUPAC Name(1R,11S)-1,9,10,10,14-pentamethyl-5-pentyl-2-oxatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-7-ol
SMILESCCCCCc1cc(O)c2c(c1)O[C@]1(C)CC[C@@H](C1C)C(C)(C)C2C
InChIInChI=1S/C23H36O2/c1-7-8-9-10-17-13-19(24)21-16(3)22(4,5)18-11-12-23(6,15(18)2)25-20(21)14-17/h13-16,18,24H,7-12H2,1-6H3/t15?,16?,18-,23+/m0/s1
InChIKeyDEKGRIJBKMYKHK-MIRXVNBUSA-N
XLogP6.45
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.54
LogP ≤ 56.45
H-Bond Donors ≤ 51
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,11S)-1,9,10,10,14-pentamethyl-5-pentyl-2-oxatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-7-ol?
The IUPAC name of (1R,11S)-1,9,10,10,14-pentamethyl-5-pentyl-2-oxatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-7-ol (CID 129213117) is (1R,11S)-1,9,10,10,14-pentamethyl-5-pentyl-2-oxatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-7-ol.
What is the SMILES notation for (1R,11S)-1,9,10,10,14-pentamethyl-5-pentyl-2-oxatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-7-ol?
The canonical SMILES for (1R,11S)-1,9,10,10,14-pentamethyl-5-pentyl-2-oxatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-7-ol is CCCCCc1cc(O)c2c(c1)O[C@]1(C)CC[C@@H](C1C)C(C)(C)C2C.
What is the InChIKey of (1R,11S)-1,9,10,10,14-pentamethyl-5-pentyl-2-oxatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-7-ol?
The InChIKey is DEKGRIJBKMYKHK-MIRXVNBUSA-N. The full InChI is InChI=1S/C23H36O2/c1-7-8-9-10-17-13-19(24)21-16(3)22(4,5)18-11-12-23(6,15(18)2)25-20(21)14-17/h13-16,18,24H,7-12H2,1-6H3/t15?,16?,18-,23+/m0/s1.
What are the key properties of (1R,11S)-1,9,10,10,14-pentamethyl-5-pentyl-2-oxatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-7-ol?
(1R,11S)-1,9,10,10,14-pentamethyl-5-pentyl-2-oxatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-7-ol has a molecular weight of 344.54 g/mol, XLogP of 6.45, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,11S)-1,9,10,10,14-pentamethyl-5-pentyl-2-oxatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-7-ol is sourced from PubChem (CID 129213117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).