(1R,8R,12S)-4-ethyl-12-hydroperoxy-8,12-dimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-ol

C16H28O5 — CID 58318251

IUPAC(1R,8R,12S)-4-ethyl-12-hydroperoxy-8,12-dimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-ol
SMILESCCC1C(O)O[C@@H]2O[C@@](C)(OO)CCC3C2C1CC[C@H]3C
InChIInChI=1S/C16H28O5/c1-4-10-12-6-5-9(2)11-7-8-16(3,21-18)20-15(13(11)12)19-14(10)17/h9-15,17-18H,4-8H2,1-3H3/t9-,10?,11?,12?,13?,14?,15-,16+/m1/s1
InChIKeyYOIJHGZYZPQNQS-YGJLODNHSA-N
MW300.39 g/mol
LogP2.98
Rot. Bonds2

About (1R,8R,12S)-4-ethyl-12-hydroperoxy-8,12-dimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-ol

(1R,8R,12S)-4-ethyl-12-hydroperoxy-8,12-dimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-ol (PubChem CID 58318251) has the molecular formula C16H28O5 and a molecular weight of 300.39 g/mol. Its IUPAC name is (1R,8R,12S)-4-ethyl-12-hydroperoxy-8,12-dimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-ol.

Molecular Properties

Compound Name(1R,8R,12S)-4-ethyl-12-hydroperoxy-8,12-dimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-ol
PubChem CID58318251
Molecular FormulaC16H28O5
Molecular Weight300.39 g/mol
Exact Mass300.19
IUPAC Name(1R,8R,12S)-4-ethyl-12-hydroperoxy-8,12-dimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-ol
SMILESCCC1C(O)O[C@@H]2O[C@@](C)(OO)CCC3C2C1CC[C@H]3C
InChIInChI=1S/C16H28O5/c1-4-10-12-6-5-9(2)11-7-8-16(3,21-18)20-15(13(11)12)19-14(10)17/h9-15,17-18H,4-8H2,1-3H3/t9-,10?,11?,12?,13?,14?,15-,16+/m1/s1
InChIKeyYOIJHGZYZPQNQS-YGJLODNHSA-N
XLogP2.98
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.39
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,8R,12S)-4-ethyl-12-hydroperoxy-8,12-dimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-ol?
The IUPAC name of (1R,8R,12S)-4-ethyl-12-hydroperoxy-8,12-dimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-ol (CID 58318251) is (1R,8R,12S)-4-ethyl-12-hydroperoxy-8,12-dimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-ol.
What is the SMILES notation for (1R,8R,12S)-4-ethyl-12-hydroperoxy-8,12-dimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-ol?
The canonical SMILES for (1R,8R,12S)-4-ethyl-12-hydroperoxy-8,12-dimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-ol is CCC1C(O)O[C@@H]2O[C@@](C)(OO)CCC3C2C1CC[C@H]3C.
What is the InChIKey of (1R,8R,12S)-4-ethyl-12-hydroperoxy-8,12-dimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-ol?
The InChIKey is YOIJHGZYZPQNQS-YGJLODNHSA-N. The full InChI is InChI=1S/C16H28O5/c1-4-10-12-6-5-9(2)11-7-8-16(3,21-18)20-15(13(11)12)19-14(10)17/h9-15,17-18H,4-8H2,1-3H3/t9-,10?,11?,12?,13?,14?,15-,16+/m1/s1.
What are the key properties of (1R,8R,12S)-4-ethyl-12-hydroperoxy-8,12-dimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-ol?
(1R,8R,12S)-4-ethyl-12-hydroperoxy-8,12-dimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-ol has a molecular weight of 300.39 g/mol, XLogP of 2.98, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8R,12S)-4-ethyl-12-hydroperoxy-8,12-dimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-ol is sourced from PubChem (CID 58318251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).