(1R,4S,5R,9S,10S,12S,13S)-5-hydroperoxy-5,9,13-trimethyltetracyclo[10.2.2.01,10.04,9]hexadecan-13-ol

C19H32O3 — CID 163034704

IUPAC(1R,4S,5R,9S,10S,12S,13S)-5-hydroperoxy-5,9,13-trimethyltetracyclo[10.2.2.01,10.04,9]hexadecan-13-ol
SMILESC[C@@]12CCC[C@@](C)(OO)[C@H]1CC[C@@]13CC[C@@H](C[C@@H]12)[C@@](C)(O)C3
InChIInChI=1S/C19H32O3/c1-16-7-4-8-18(3,22-21)14(16)6-10-19-9-5-13(11-15(16)19)17(2,20)12-19/h13-15,20-21H,4-12H2,1-3H3/t13-,14-,15+,16+,17-,18+,19+/m0/s1
InChIKeyKZQZXWKKQVIXHR-KMMMXVFZSA-N
MW308.46 g/mol
LogP4.39
Rot. Bonds1

About (1R,4S,5R,9S,10S,12S,13S)-5-hydroperoxy-5,9,13-trimethyltetracyclo[10.2.2.01,10.04,9]hexadecan-13-ol

(1R,4S,5R,9S,10S,12S,13S)-5-hydroperoxy-5,9,13-trimethyltetracyclo[10.2.2.01,10.04,9]hexadecan-13-ol (PubChem CID 163034704) has the molecular formula C19H32O3 and a molecular weight of 308.46 g/mol. Its IUPAC name is (1R,4S,5R,9S,10S,12S,13S)-5-hydroperoxy-5,9,13-trimethyltetracyclo[10.2.2.01,10.04,9]hexadecan-13-ol.

Molecular Properties

Compound Name(1R,4S,5R,9S,10S,12S,13S)-5-hydroperoxy-5,9,13-trimethyltetracyclo[10.2.2.01,10.04,9]hexadecan-13-ol
PubChem CID163034704
Molecular FormulaC19H32O3
Molecular Weight308.46 g/mol
Exact Mass308.24
IUPAC Name(1R,4S,5R,9S,10S,12S,13S)-5-hydroperoxy-5,9,13-trimethyltetracyclo[10.2.2.01,10.04,9]hexadecan-13-ol
SMILESC[C@@]12CCC[C@@](C)(OO)[C@H]1CC[C@@]13CC[C@@H](C[C@@H]12)[C@@](C)(O)C3
InChIInChI=1S/C19H32O3/c1-16-7-4-8-18(3,22-21)14(16)6-10-19-9-5-13(11-15(16)19)17(2,20)12-19/h13-15,20-21H,4-12H2,1-3H3/t13-,14-,15+,16+,17-,18+,19+/m0/s1
InChIKeyKZQZXWKKQVIXHR-KMMMXVFZSA-N
XLogP4.39
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.46
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,4S,5R,9S,10S,12S,13S)-5-hydroperoxy-5,9,13-trimethyltetracyclo[10.2.2.01,10.04,9]hexadecan-13-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,5R,9S,10S,12S,13S)-5-hydroperoxy-5,9,13-trimethyltetracyclo[10.2.2.01,10.04,9]hexadecan-13-ol?
The IUPAC name of (1R,4S,5R,9S,10S,12S,13S)-5-hydroperoxy-5,9,13-trimethyltetracyclo[10.2.2.01,10.04,9]hexadecan-13-ol (CID 163034704) is (1R,4S,5R,9S,10S,12S,13S)-5-hydroperoxy-5,9,13-trimethyltetracyclo[10.2.2.01,10.04,9]hexadecan-13-ol.
What is the SMILES notation for (1R,4S,5R,9S,10S,12S,13S)-5-hydroperoxy-5,9,13-trimethyltetracyclo[10.2.2.01,10.04,9]hexadecan-13-ol?
The canonical SMILES for (1R,4S,5R,9S,10S,12S,13S)-5-hydroperoxy-5,9,13-trimethyltetracyclo[10.2.2.01,10.04,9]hexadecan-13-ol is C[C@@]12CCC[C@@](C)(OO)[C@H]1CC[C@@]13CC[C@@H](C[C@@H]12)[C@@](C)(O)C3.
What is the InChIKey of (1R,4S,5R,9S,10S,12S,13S)-5-hydroperoxy-5,9,13-trimethyltetracyclo[10.2.2.01,10.04,9]hexadecan-13-ol?
The InChIKey is KZQZXWKKQVIXHR-KMMMXVFZSA-N. The full InChI is InChI=1S/C19H32O3/c1-16-7-4-8-18(3,22-21)14(16)6-10-19-9-5-13(11-15(16)19)17(2,20)12-19/h13-15,20-21H,4-12H2,1-3H3/t13-,14-,15+,16+,17-,18+,19+/m0/s1.
What are the key properties of (1R,4S,5R,9S,10S,12S,13S)-5-hydroperoxy-5,9,13-trimethyltetracyclo[10.2.2.01,10.04,9]hexadecan-13-ol?
(1R,4S,5R,9S,10S,12S,13S)-5-hydroperoxy-5,9,13-trimethyltetracyclo[10.2.2.01,10.04,9]hexadecan-13-ol has a molecular weight of 308.46 g/mol, XLogP of 4.39, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5R,9S,10S,12S,13S)-5-hydroperoxy-5,9,13-trimethyltetracyclo[10.2.2.01,10.04,9]hexadecan-13-ol is sourced from PubChem (CID 163034704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).