(1S,4R,5S,8R,9S,14R)-4,8,12-trimethyl-14-methylperoxy-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-ol

C16H28O5 — CID 130337250

IUPAC(1S,4R,5S,8R,9S,14R)-4,8,12-trimethyl-14-methylperoxy-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-ol
SMILESCOO[C@]12[C@H]3OC(C)CC[C@H]1[C@H](C)CC[C@H]2[C@@H](C)C(O)O3
InChIInChI=1S/C16H28O5/c1-9-5-7-13-11(3)14(17)20-15-16(13,21-18-4)12(9)8-6-10(2)19-15/h9-15,17H,5-8H2,1-4H3/t9-,10?,11-,12+,13+,14?,15+,16-/m1/s1
InChIKeyWBFYCSLEMBMDEO-XRMHFXJGSA-N
MW300.40 g/mol
LogP2.48
Rot. Bonds2

About (1S,4R,5S,8R,9S,14R)-4,8,12-trimethyl-14-methylperoxy-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-ol

(1S,4R,5S,8R,9S,14R)-4,8,12-trimethyl-14-methylperoxy-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-ol (PubChem CID 130337250) has the molecular formula C16H28O5 and a molecular weight of 300.40 g/mol. Its IUPAC name is (1S,4R,5S,8R,9S,14R)-4,8,12-trimethyl-14-methylperoxy-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-ol.

Molecular Properties

Compound Name(1S,4R,5S,8R,9S,14R)-4,8,12-trimethyl-14-methylperoxy-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-ol
PubChem CID130337250
Molecular FormulaC16H28O5
Molecular Weight300.40 g/mol
Exact Mass300.19
IUPAC Name(1S,4R,5S,8R,9S,14R)-4,8,12-trimethyl-14-methylperoxy-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-ol
SMILESCOO[C@]12[C@H]3OC(C)CC[C@H]1[C@H](C)CC[C@H]2[C@@H](C)C(O)O3
InChIInChI=1S/C16H28O5/c1-9-5-7-13-11(3)14(17)20-15-16(13,21-18-4)12(9)8-6-10(2)19-15/h9-15,17H,5-8H2,1-4H3/t9-,10?,11-,12+,13+,14?,15+,16-/m1/s1
InChIKeyWBFYCSLEMBMDEO-XRMHFXJGSA-N
XLogP2.48
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze (1S,4R,5S,8R,9S,14R)-4,8,12-trimethyl-14-methylperoxy-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,5S,8R,9S,14R)-4,8,12-trimethyl-14-methylperoxy-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-ol?
The IUPAC name of (1S,4R,5S,8R,9S,14R)-4,8,12-trimethyl-14-methylperoxy-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-ol (CID 130337250) is (1S,4R,5S,8R,9S,14R)-4,8,12-trimethyl-14-methylperoxy-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-ol.
What is the SMILES notation for (1S,4R,5S,8R,9S,14R)-4,8,12-trimethyl-14-methylperoxy-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-ol?
The canonical SMILES for (1S,4R,5S,8R,9S,14R)-4,8,12-trimethyl-14-methylperoxy-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-ol is COO[C@]12[C@H]3OC(C)CC[C@H]1[C@H](C)CC[C@H]2[C@@H](C)C(O)O3.
What is the InChIKey of (1S,4R,5S,8R,9S,14R)-4,8,12-trimethyl-14-methylperoxy-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-ol?
The InChIKey is WBFYCSLEMBMDEO-XRMHFXJGSA-N. The full InChI is InChI=1S/C16H28O5/c1-9-5-7-13-11(3)14(17)20-15-16(13,21-18-4)12(9)8-6-10(2)19-15/h9-15,17H,5-8H2,1-4H3/t9-,10?,11-,12+,13+,14?,15+,16-/m1/s1.
What are the key properties of (1S,4R,5S,8R,9S,14R)-4,8,12-trimethyl-14-methylperoxy-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-ol?
(1S,4R,5S,8R,9S,14R)-4,8,12-trimethyl-14-methylperoxy-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-ol has a molecular weight of 300.40 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5S,8R,9S,14R)-4,8,12-trimethyl-14-methylperoxy-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-ol is sourced from PubChem (CID 130337250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).