(1S,2S,5S,7S,10S,11S)-10-(3-hydroperoxy-4-methylpent-4-enyl)-2,7,10-trimethyl-6-oxatricyclo[9.1.0.05,7]dodecan-2-ol

C20H34O4 — CID 11772115

IUPAC(1S,2S,5S,7S,10S,11S)-10-(3-hydroperoxy-4-methylpent-4-enyl)-2,7,10-trimethyl-6-oxatricyclo[9.1.0.05,7]dodecan-2-ol
SMILESC=C(C)C(CC[C@@]1(C)CC[C@]2(C)O[C@H]2CC[C@](C)(O)[C@H]2C[C@@H]21)OO
InChIInChI=1S/C20H34O4/c1-13(2)16(24-22)6-8-18(3)10-11-20(5)17(23-20)7-9-19(4,21)15-12-14(15)18/h14-17,21-22H,1,6-12H2,2-5H3/t14-,15-,16?,17-,18-,19-,20-/m0/s1
InChIKeyPNSFHPGODPYTML-RTILDTPDSA-N
MW338.49 g/mol
LogP4.33
Rot. Bonds5

About (1S,2S,5S,7S,10S,11S)-10-(3-hydroperoxy-4-methylpent-4-enyl)-2,7,10-trimethyl-6-oxatricyclo[9.1.0.05,7]dodecan-2-ol

(1S,2S,5S,7S,10S,11S)-10-(3-hydroperoxy-4-methylpent-4-enyl)-2,7,10-trimethyl-6-oxatricyclo[9.1.0.05,7]dodecan-2-ol (PubChem CID 11772115) has the molecular formula C20H34O4 and a molecular weight of 338.49 g/mol. Its IUPAC name is (1S,2S,5S,7S,10S,11S)-10-(3-hydroperoxy-4-methylpent-4-enyl)-2,7,10-trimethyl-6-oxatricyclo[9.1.0.05,7]dodecan-2-ol.

Molecular Properties

Compound Name(1S,2S,5S,7S,10S,11S)-10-(3-hydroperoxy-4-methylpent-4-enyl)-2,7,10-trimethyl-6-oxatricyclo[9.1.0.05,7]dodecan-2-ol
PubChem CID11772115
Molecular FormulaC20H34O4
Molecular Weight338.49 g/mol
Exact Mass338.25
IUPAC Name(1S,2S,5S,7S,10S,11S)-10-(3-hydroperoxy-4-methylpent-4-enyl)-2,7,10-trimethyl-6-oxatricyclo[9.1.0.05,7]dodecan-2-ol
SMILESC=C(C)C(CC[C@@]1(C)CC[C@]2(C)O[C@H]2CC[C@](C)(O)[C@H]2C[C@@H]21)OO
InChIInChI=1S/C20H34O4/c1-13(2)16(24-22)6-8-18(3)10-11-20(5)17(23-20)7-9-19(4,21)15-12-14(15)18/h14-17,21-22H,1,6-12H2,2-5H3/t14-,15-,16?,17-,18-,19-,20-/m0/s1
InChIKeyPNSFHPGODPYTML-RTILDTPDSA-N
XLogP4.33
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.49
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,2S,5S,7S,10S,11S)-10-(3-hydroperoxy-4-methylpent-4-enyl)-2,7,10-trimethyl-6-oxatricyclo[9.1.0.05,7]dodecan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,5S,7S,10S,11S)-10-(3-hydroperoxy-4-methylpent-4-enyl)-2,7,10-trimethyl-6-oxatricyclo[9.1.0.05,7]dodecan-2-ol?
The IUPAC name of (1S,2S,5S,7S,10S,11S)-10-(3-hydroperoxy-4-methylpent-4-enyl)-2,7,10-trimethyl-6-oxatricyclo[9.1.0.05,7]dodecan-2-ol (CID 11772115) is (1S,2S,5S,7S,10S,11S)-10-(3-hydroperoxy-4-methylpent-4-enyl)-2,7,10-trimethyl-6-oxatricyclo[9.1.0.05,7]dodecan-2-ol.
What is the SMILES notation for (1S,2S,5S,7S,10S,11S)-10-(3-hydroperoxy-4-methylpent-4-enyl)-2,7,10-trimethyl-6-oxatricyclo[9.1.0.05,7]dodecan-2-ol?
The canonical SMILES for (1S,2S,5S,7S,10S,11S)-10-(3-hydroperoxy-4-methylpent-4-enyl)-2,7,10-trimethyl-6-oxatricyclo[9.1.0.05,7]dodecan-2-ol is C=C(C)C(CC[C@@]1(C)CC[C@]2(C)O[C@H]2CC[C@](C)(O)[C@H]2C[C@@H]21)OO.
What is the InChIKey of (1S,2S,5S,7S,10S,11S)-10-(3-hydroperoxy-4-methylpent-4-enyl)-2,7,10-trimethyl-6-oxatricyclo[9.1.0.05,7]dodecan-2-ol?
The InChIKey is PNSFHPGODPYTML-RTILDTPDSA-N. The full InChI is InChI=1S/C20H34O4/c1-13(2)16(24-22)6-8-18(3)10-11-20(5)17(23-20)7-9-19(4,21)15-12-14(15)18/h14-17,21-22H,1,6-12H2,2-5H3/t14-,15-,16?,17-,18-,19-,20-/m0/s1.
What are the key properties of (1S,2S,5S,7S,10S,11S)-10-(3-hydroperoxy-4-methylpent-4-enyl)-2,7,10-trimethyl-6-oxatricyclo[9.1.0.05,7]dodecan-2-ol?
(1S,2S,5S,7S,10S,11S)-10-(3-hydroperoxy-4-methylpent-4-enyl)-2,7,10-trimethyl-6-oxatricyclo[9.1.0.05,7]dodecan-2-ol has a molecular weight of 338.49 g/mol, XLogP of 4.33, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5S,7S,10S,11S)-10-(3-hydroperoxy-4-methylpent-4-enyl)-2,7,10-trimethyl-6-oxatricyclo[9.1.0.05,7]dodecan-2-ol is sourced from PubChem (CID 11772115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).