(1R,2S,4R,8S,12R)-8-hydroperoxy-1-methyl-7,11-dimethylidene-4-prop-1-en-2-yl-15-oxabicyclo[10.2.1]pentadecan-2-ol

C20H32O4 — CID 155545324

IUPAC(1R,2S,4R,8S,12R)-8-hydroperoxy-1-methyl-7,11-dimethylidene-4-prop-1-en-2-yl-15-oxabicyclo[10.2.1]pentadecan-2-ol
SMILESC=C(C)[C@@H]1CCC(=C)[C@@H](OO)CCC(=C)[C@H]2CC[C@@](C)(O2)[C@@H](O)C1
InChIInChI=1S/C20H32O4/c1-13(2)16-8-6-15(4)18(24-22)9-7-14(3)17-10-11-20(5,23-17)19(21)12-16/h16-19,21-22H,1,3-4,6-12H2,2,5H3/t16-,17-,18+,19+,20-/m1/s1
InChIKeyLDSZQHNFGCMCQU-SWBPCFCJSA-N
MW336.47 g/mol
LogP4.41
Rot. Bonds2

About (1R,2S,4R,8S,12R)-8-hydroperoxy-1-methyl-7,11-dimethylidene-4-prop-1-en-2-yl-15-oxabicyclo[10.2.1]pentadecan-2-ol

(1R,2S,4R,8S,12R)-8-hydroperoxy-1-methyl-7,11-dimethylidene-4-prop-1-en-2-yl-15-oxabicyclo[10.2.1]pentadecan-2-ol (PubChem CID 155545324) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is (1R,2S,4R,8S,12R)-8-hydroperoxy-1-methyl-7,11-dimethylidene-4-prop-1-en-2-yl-15-oxabicyclo[10.2.1]pentadecan-2-ol.

Molecular Properties

Compound Name(1R,2S,4R,8S,12R)-8-hydroperoxy-1-methyl-7,11-dimethylidene-4-prop-1-en-2-yl-15-oxabicyclo[10.2.1]pentadecan-2-ol
PubChem CID155545324
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Name(1R,2S,4R,8S,12R)-8-hydroperoxy-1-methyl-7,11-dimethylidene-4-prop-1-en-2-yl-15-oxabicyclo[10.2.1]pentadecan-2-ol
SMILESC=C(C)[C@@H]1CCC(=C)[C@@H](OO)CCC(=C)[C@H]2CC[C@@](C)(O2)[C@@H](O)C1
InChIInChI=1S/C20H32O4/c1-13(2)16-8-6-15(4)18(24-22)9-7-14(3)17-10-11-20(5,23-17)19(21)12-16/h16-19,21-22H,1,3-4,6-12H2,2,5H3/t16-,17-,18+,19+,20-/m1/s1
InChIKeyLDSZQHNFGCMCQU-SWBPCFCJSA-N
XLogP4.41
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.47
LogP ≤ 54.41
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'}

Analyze (1R,2S,4R,8S,12R)-8-hydroperoxy-1-methyl-7,11-dimethylidene-4-prop-1-en-2-yl-15-oxabicyclo[10.2.1]pentadecan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R,8S,12R)-8-hydroperoxy-1-methyl-7,11-dimethylidene-4-prop-1-en-2-yl-15-oxabicyclo[10.2.1]pentadecan-2-ol?
The IUPAC name of (1R,2S,4R,8S,12R)-8-hydroperoxy-1-methyl-7,11-dimethylidene-4-prop-1-en-2-yl-15-oxabicyclo[10.2.1]pentadecan-2-ol (CID 155545324) is (1R,2S,4R,8S,12R)-8-hydroperoxy-1-methyl-7,11-dimethylidene-4-prop-1-en-2-yl-15-oxabicyclo[10.2.1]pentadecan-2-ol.
What is the SMILES notation for (1R,2S,4R,8S,12R)-8-hydroperoxy-1-methyl-7,11-dimethylidene-4-prop-1-en-2-yl-15-oxabicyclo[10.2.1]pentadecan-2-ol?
The canonical SMILES for (1R,2S,4R,8S,12R)-8-hydroperoxy-1-methyl-7,11-dimethylidene-4-prop-1-en-2-yl-15-oxabicyclo[10.2.1]pentadecan-2-ol is C=C(C)[C@@H]1CCC(=C)[C@@H](OO)CCC(=C)[C@H]2CC[C@@](C)(O2)[C@@H](O)C1.
What is the InChIKey of (1R,2S,4R,8S,12R)-8-hydroperoxy-1-methyl-7,11-dimethylidene-4-prop-1-en-2-yl-15-oxabicyclo[10.2.1]pentadecan-2-ol?
The InChIKey is LDSZQHNFGCMCQU-SWBPCFCJSA-N. The full InChI is InChI=1S/C20H32O4/c1-13(2)16-8-6-15(4)18(24-22)9-7-14(3)17-10-11-20(5,23-17)19(21)12-16/h16-19,21-22H,1,3-4,6-12H2,2,5H3/t16-,17-,18+,19+,20-/m1/s1.
What are the key properties of (1R,2S,4R,8S,12R)-8-hydroperoxy-1-methyl-7,11-dimethylidene-4-prop-1-en-2-yl-15-oxabicyclo[10.2.1]pentadecan-2-ol?
(1R,2S,4R,8S,12R)-8-hydroperoxy-1-methyl-7,11-dimethylidene-4-prop-1-en-2-yl-15-oxabicyclo[10.2.1]pentadecan-2-ol has a molecular weight of 336.47 g/mol, XLogP of 4.41, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R,8S,12R)-8-hydroperoxy-1-methyl-7,11-dimethylidene-4-prop-1-en-2-yl-15-oxabicyclo[10.2.1]pentadecan-2-ol is sourced from PubChem (CID 155545324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).