2-[[(1S,3S,4R,5S,8R,12S,14R)-14-hydroperoxy-4,8,12-trimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-yl]oxy]ethanol

C17H30O6 — CID 156554510

IUPAC2-[[(1S,3S,4R,5S,8R,12S,14R)-14-hydroperoxy-4,8,12-trimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-yl]oxy]ethanol
SMILESC[C@H]1[C@@H](OCCO)O[C@@H]2O[C@@H](C)CCC3[C@H](C)CC[C@@H]1[C@]32OO
InChIInChI=1S/C17H30O6/c1-10-4-6-14-12(3)15(20-9-8-18)22-16-17(14,23-19)13(10)7-5-11(2)21-16/h10-16,18-19H,4-9H2,1-3H3/t10-,11+,12-,13?,14+,15+,16+,17-/m1/s1
InChIKeyKHMFUJWQILDYBR-XRDDAUCQSA-N
MW330.42 g/mol
LogP2.40
Rot. Bonds4

About 2-[[(1S,3S,4R,5S,8R,12S,14R)-14-hydroperoxy-4,8,12-trimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-yl]oxy]ethanol

2-[[(1S,3S,4R,5S,8R,12S,14R)-14-hydroperoxy-4,8,12-trimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-yl]oxy]ethanol (PubChem CID 156554510) has the molecular formula C17H30O6 and a molecular weight of 330.42 g/mol. Its IUPAC name is 2-[[(1S,3S,4R,5S,8R,12S,14R)-14-hydroperoxy-4,8,12-trimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-yl]oxy]ethanol.

Molecular Properties

Compound Name2-[[(1S,3S,4R,5S,8R,12S,14R)-14-hydroperoxy-4,8,12-trimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-yl]oxy]ethanol
PubChem CID156554510
Molecular FormulaC17H30O6
Molecular Weight330.42 g/mol
Exact Mass330.20
IUPAC Name2-[[(1S,3S,4R,5S,8R,12S,14R)-14-hydroperoxy-4,8,12-trimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-yl]oxy]ethanol
SMILESC[C@H]1[C@@H](OCCO)O[C@@H]2O[C@@H](C)CCC3[C@H](C)CC[C@@H]1[C@]32OO
InChIInChI=1S/C17H30O6/c1-10-4-6-14-12(3)15(20-9-8-18)22-16-17(14,23-19)13(10)7-5-11(2)21-16/h10-16,18-19H,4-9H2,1-3H3/t10-,11+,12-,13?,14+,15+,16+,17-/m1/s1
InChIKeyKHMFUJWQILDYBR-XRDDAUCQSA-N
XLogP2.40
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[(1S,3S,4R,5S,8R,12S,14R)-14-hydroperoxy-4,8,12-trimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-yl]oxy]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,3S,4R,5S,8R,12S,14R)-14-hydroperoxy-4,8,12-trimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-yl]oxy]ethanol?
The IUPAC name of 2-[[(1S,3S,4R,5S,8R,12S,14R)-14-hydroperoxy-4,8,12-trimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-yl]oxy]ethanol (CID 156554510) is 2-[[(1S,3S,4R,5S,8R,12S,14R)-14-hydroperoxy-4,8,12-trimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-yl]oxy]ethanol.
What is the SMILES notation for 2-[[(1S,3S,4R,5S,8R,12S,14R)-14-hydroperoxy-4,8,12-trimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-yl]oxy]ethanol?
The canonical SMILES for 2-[[(1S,3S,4R,5S,8R,12S,14R)-14-hydroperoxy-4,8,12-trimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-yl]oxy]ethanol is C[C@H]1[C@@H](OCCO)O[C@@H]2O[C@@H](C)CCC3[C@H](C)CC[C@@H]1[C@]32OO.
What is the InChIKey of 2-[[(1S,3S,4R,5S,8R,12S,14R)-14-hydroperoxy-4,8,12-trimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-yl]oxy]ethanol?
The InChIKey is KHMFUJWQILDYBR-XRDDAUCQSA-N. The full InChI is InChI=1S/C17H30O6/c1-10-4-6-14-12(3)15(20-9-8-18)22-16-17(14,23-19)13(10)7-5-11(2)21-16/h10-16,18-19H,4-9H2,1-3H3/t10-,11+,12-,13?,14+,15+,16+,17-/m1/s1.
What are the key properties of 2-[[(1S,3S,4R,5S,8R,12S,14R)-14-hydroperoxy-4,8,12-trimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-yl]oxy]ethanol?
2-[[(1S,3S,4R,5S,8R,12S,14R)-14-hydroperoxy-4,8,12-trimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-yl]oxy]ethanol has a molecular weight of 330.42 g/mol, XLogP of 2.40, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,3S,4R,5S,8R,12S,14R)-14-hydroperoxy-4,8,12-trimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-yl]oxy]ethanol is sourced from PubChem (CID 156554510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).