(4R,8R)-12-hydroperoxy-4,8,12-trimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-ol

C15H26O5 — CID 143550076

IUPAC(4R,8R)-12-hydroperoxy-4,8,12-trimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-ol
SMILESC[C@H]1C(O)OC2OC(C)(OO)CCC3C2C1CC[C@H]3C
InChIInChI=1S/C15H26O5/c1-8-4-5-11-9(2)13(16)18-14-12(11)10(8)6-7-15(3,19-14)20-17/h8-14,16-17H,4-7H2,1-3H3/t8-,9-,10?,11?,12?,13?,14?,15?/m1/s1
InChIKeyMFVARPRAGRPRLP-HVAMBOJXSA-N
MW286.37 g/mol
LogP2.59
Rot. Bonds1

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

(4R,8R)-12-hydroperoxy-4,8,12-trimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-ol (PubChem CID 143550076) has the molecular formula C15H26O5 and a molecular weight of 286.37 g/mol. Its IUPAC name is (4R,8R)-12-hydroperoxy-4,8,12-trimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-ol.

Molecular Properties

Compound Name(4R,8R)-12-hydroperoxy-4,8,12-trimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-ol
PubChem CID143550076
Molecular FormulaC15H26O5
Molecular Weight286.37 g/mol
Exact Mass286.18
IUPAC Name(4R,8R)-12-hydroperoxy-4,8,12-trimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-ol
SMILESC[C@H]1C(O)OC2OC(C)(OO)CCC3C2C1CC[C@H]3C
InChIInChI=1S/C15H26O5/c1-8-4-5-11-9(2)13(16)18-14-12(11)10(8)6-7-15(3,19-14)20-17/h8-14,16-17H,4-7H2,1-3H3/t8-,9-,10?,11?,12?,13?,14?,15?/m1/s1
InChIKeyMFVARPRAGRPRLP-HVAMBOJXSA-N
XLogP2.59
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 52.59
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 (4R,8R)-12-hydroperoxy-4,8,12-trimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-ol?
The IUPAC name of (4R,8R)-12-hydroperoxy-4,8,12-trimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-ol (CID 143550076) is (4R,8R)-12-hydroperoxy-4,8,12-trimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-ol.
What is the SMILES notation for (4R,8R)-12-hydroperoxy-4,8,12-trimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-ol?
The canonical SMILES for (4R,8R)-12-hydroperoxy-4,8,12-trimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-ol is C[C@H]1C(O)OC2OC(C)(OO)CCC3C2C1CC[C@H]3C.
What is the InChIKey of (4R,8R)-12-hydroperoxy-4,8,12-trimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-ol?
The InChIKey is MFVARPRAGRPRLP-HVAMBOJXSA-N. The full InChI is InChI=1S/C15H26O5/c1-8-4-5-11-9(2)13(16)18-14-12(11)10(8)6-7-15(3,19-14)20-17/h8-14,16-17H,4-7H2,1-3H3/t8-,9-,10?,11?,12?,13?,14?,15?/m1/s1.
What are the key properties of (4R,8R)-12-hydroperoxy-4,8,12-trimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-ol?
(4R,8R)-12-hydroperoxy-4,8,12-trimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-ol has a molecular weight of 286.37 g/mol, XLogP of 2.59, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,8R)-12-hydroperoxy-4,8,12-trimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-ol is sourced from PubChem (CID 143550076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).