(1S,3R,5R,8R,13S,14R,15R)-8-hydroperoxy-14-hydroxy-5,13-dimethyl-9,18-dimethylidene-4,16-dioxatricyclo[13.3.0.03,5]octadecan-17-one

C20H30O6 — CID 163112101

IUPAC(1S,3R,5R,8R,13S,14R,15R)-8-hydroperoxy-14-hydroxy-5,13-dimethyl-9,18-dimethylidene-4,16-dioxatricyclo[13.3.0.03,5]octadecan-17-one
SMILESC=C1CCC[C@H](C)[C@@H](O)[C@@H]2OC(=O)C(=C)[C@@H]2C[C@H]2O[C@]2(C)CC[C@H]1OO
InChIInChI=1S/C20H30O6/c1-11-6-5-7-12(2)17(21)18-14(13(3)19(22)24-18)10-16-20(4,25-16)9-8-15(11)26-23/h12,14-18,21,23H,1,3,5-10H2,2,4H3/t12-,14-,15+,16+,17+,18+,20+/m0/s1
InChIKeyOXNODORDLBXSQH-JYVNJNAMSA-N
MW366.45 g/mol
LogP3.01
Rot. Bonds1

About (1S,3R,5R,8R,13S,14R,15R)-8-hydroperoxy-14-hydroxy-5,13-dimethyl-9,18-dimethylidene-4,16-dioxatricyclo[13.3.0.03,5]octadecan-17-one

(1S,3R,5R,8R,13S,14R,15R)-8-hydroperoxy-14-hydroxy-5,13-dimethyl-9,18-dimethylidene-4,16-dioxatricyclo[13.3.0.03,5]octadecan-17-one (PubChem CID 163112101) has the molecular formula C20H30O6 and a molecular weight of 366.45 g/mol. Its IUPAC name is (1S,3R,5R,8R,13S,14R,15R)-8-hydroperoxy-14-hydroxy-5,13-dimethyl-9,18-dimethylidene-4,16-dioxatricyclo[13.3.0.03,5]octadecan-17-one.

Molecular Properties

Compound Name(1S,3R,5R,8R,13S,14R,15R)-8-hydroperoxy-14-hydroxy-5,13-dimethyl-9,18-dimethylidene-4,16-dioxatricyclo[13.3.0.03,5]octadecan-17-one
PubChem CID163112101
Molecular FormulaC20H30O6
Molecular Weight366.45 g/mol
Exact Mass366.20
IUPAC Name(1S,3R,5R,8R,13S,14R,15R)-8-hydroperoxy-14-hydroxy-5,13-dimethyl-9,18-dimethylidene-4,16-dioxatricyclo[13.3.0.03,5]octadecan-17-one
SMILESC=C1CCC[C@H](C)[C@@H](O)[C@@H]2OC(=O)C(=C)[C@@H]2C[C@H]2O[C@]2(C)CC[C@H]1OO
InChIInChI=1S/C20H30O6/c1-11-6-5-7-12(2)17(21)18-14(13(3)19(22)24-18)10-16-20(4,25-16)9-8-15(11)26-23/h12,14-18,21,23H,1,3,5-10H2,2,4H3/t12-,14-,15+,16+,17+,18+,20+/m0/s1
InChIKeyOXNODORDLBXSQH-JYVNJNAMSA-N
XLogP3.01
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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,3R,5R,8R,13S,14R,15R)-8-hydroperoxy-14-hydroxy-5,13-dimethyl-9,18-dimethylidene-4,16-dioxatricyclo[13.3.0.03,5]octadecan-17-one with MolForge

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Related Compounds

(1S,3S,5R,8E,13S,14R,15R)-14-hydroxy-5,9,13-trimethyl-18-methylidene-4,16-dioxatricyclo[13.3.0.03,5]octadec-8-en-17-one
CID 23327293
[(1R,3S,5S,8S,14S,15R)-8-hydroperoxy-5,13-dimethyl-9,18-dimethylidene-17-oxo-4,16-dioxatricyclo[13.3.0.03,5]octadec-12-en-14-yl] acetate
CID 162898610
(1S,2R,5S,6S,10R,11S,12R,16S)-2,6,10-trimethyl-15-methylidene-13,18,19-trioxatetracyclo[9.6.1.12,5.012,16]nonadecan-14-one
CID 10640478
(5Z)-2-hydroxy-2,6,10-trimethyl-15-methylidene-13,18-dioxatricyclo[9.6.1.012,16]octadec-5-en-14-one
CID 5358827
(5,13-dimethyl-9,18-dimethylidene-17-oxo-4,16-dioxatricyclo[13.3.0.03,5]octadec-12-en-8-yl) acetate
CID 162885814
(1S,2R,4S,7S,9R,12S)-4,9-dimethyl-13-methylidene-3,8,15-trioxatetracyclo[10.3.0.02,4.07,9]pentadecan-14-one
CID 101151058
(1S,3R,5R,8E,13R,15S)-5,9,13-trimethyl-18-methylidene-4,16-dioxatricyclo[13.3.0.03,5]octadec-8-ene-14,17-dione
CID 101201145
(1R,4S,6S,8S,9E,13S,14R)-8,13-dihydroxy-4,9,13-trimethyl-17-methylidene-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-16-one
CID 163113888
(1R,3S,5R,6E,11S,14R)-11-hydroperoxy-6,14-dimethyl-10-methylidene-3-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadec-6-en-5-ol
CID 162945606
6-hydroperoxy-8a-methyl-3,5-dimethylidene-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 162873231
[(3aS,5S,6S,9E,14S,15S,15aR)-5,6-dihydroxy-6,10,14-trimethyl-3-methylidene-2-oxo-4,5,7,8,11,12,13,14,15,15a-decahydro-3aH-cyclotetradeca[b]furan-15-yl] acetate
CID 102376080
(3aS,5aS,9aR,9bR)-5a-methyl-3,9-dimethylidene-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-2-one
CID 25136690

Frequently Asked Questions

What is the IUPAC name of (1S,3R,5R,8R,13S,14R,15R)-8-hydroperoxy-14-hydroxy-5,13-dimethyl-9,18-dimethylidene-4,16-dioxatricyclo[13.3.0.03,5]octadecan-17-one?
The IUPAC name of (1S,3R,5R,8R,13S,14R,15R)-8-hydroperoxy-14-hydroxy-5,13-dimethyl-9,18-dimethylidene-4,16-dioxatricyclo[13.3.0.03,5]octadecan-17-one (CID 163112101) is (1S,3R,5R,8R,13S,14R,15R)-8-hydroperoxy-14-hydroxy-5,13-dimethyl-9,18-dimethylidene-4,16-dioxatricyclo[13.3.0.03,5]octadecan-17-one.
What is the SMILES notation for (1S,3R,5R,8R,13S,14R,15R)-8-hydroperoxy-14-hydroxy-5,13-dimethyl-9,18-dimethylidene-4,16-dioxatricyclo[13.3.0.03,5]octadecan-17-one?
The canonical SMILES for (1S,3R,5R,8R,13S,14R,15R)-8-hydroperoxy-14-hydroxy-5,13-dimethyl-9,18-dimethylidene-4,16-dioxatricyclo[13.3.0.03,5]octadecan-17-one is C=C1CCC[C@H](C)[C@@H](O)[C@@H]2OC(=O)C(=C)[C@@H]2C[C@H]2O[C@]2(C)CC[C@H]1OO.
What is the InChIKey of (1S,3R,5R,8R,13S,14R,15R)-8-hydroperoxy-14-hydroxy-5,13-dimethyl-9,18-dimethylidene-4,16-dioxatricyclo[13.3.0.03,5]octadecan-17-one?
The InChIKey is OXNODORDLBXSQH-JYVNJNAMSA-N. The full InChI is InChI=1S/C20H30O6/c1-11-6-5-7-12(2)17(21)18-14(13(3)19(22)24-18)10-16-20(4,25-16)9-8-15(11)26-23/h12,14-18,21,23H,1,3,5-10H2,2,4H3/t12-,14-,15+,16+,17+,18+,20+/m0/s1.
What are the key properties of (1S,3R,5R,8R,13S,14R,15R)-8-hydroperoxy-14-hydroxy-5,13-dimethyl-9,18-dimethylidene-4,16-dioxatricyclo[13.3.0.03,5]octadecan-17-one?
(1S,3R,5R,8R,13S,14R,15R)-8-hydroperoxy-14-hydroxy-5,13-dimethyl-9,18-dimethylidene-4,16-dioxatricyclo[13.3.0.03,5]octadecan-17-one has a molecular weight of 366.45 g/mol, XLogP of 3.01, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,5R,8R,13S,14R,15R)-8-hydroperoxy-14-hydroxy-5,13-dimethyl-9,18-dimethylidene-4,16-dioxatricyclo[13.3.0.03,5]octadecan-17-one is sourced from PubChem (CID 163112101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).