(1R,2S,5E,10R,11S,12R,15S,20R)-15-hydroperoxy-2,6,10-trimethyl-13,18,21-trioxatetracyclo[10.6.2.12,11.015,20]henicos-5-en-14-one

C21H32O6 — CID 10429874

IUPAC(1R,2S,5E,10R,11S,12R,15S,20R)-15-hydroperoxy-2,6,10-trimethyl-13,18,21-trioxatetracyclo[10.6.2.12,11.015,20]henicos-5-en-14-one
SMILESC/C1=C\CC[C@]2(C)O[C@H]([C@@H]3OC(=O)[C@]4(OO)CCO[C@@H]2C[C@H]34)[C@H](C)CCC1
InChIInChI=1S/C21H32O6/c1-13-6-4-8-14(2)17-18-15-12-16(20(3,26-17)9-5-7-13)24-11-10-21(15,27-23)19(22)25-18/h7,14-18,23H,4-6,8-12H2,1-3H3/b13-7+/t14-,15-,16-,17+,18-,20+,21+/m1/s1
InChIKeyIIEYUXOIXOZQQX-CYBZCCGASA-N
MW380.48 g/mol
LogP3.64
Rot. Bonds1

About (1R,2S,5E,10R,11S,12R,15S,20R)-15-hydroperoxy-2,6,10-trimethyl-13,18,21-trioxatetracyclo[10.6.2.12,11.015,20]henicos-5-en-14-one

(1R,2S,5E,10R,11S,12R,15S,20R)-15-hydroperoxy-2,6,10-trimethyl-13,18,21-trioxatetracyclo[10.6.2.12,11.015,20]henicos-5-en-14-one (PubChem CID 10429874) has the molecular formula C21H32O6 and a molecular weight of 380.48 g/mol. Its IUPAC name is (1R,2S,5E,10R,11S,12R,15S,20R)-15-hydroperoxy-2,6,10-trimethyl-13,18,21-trioxatetracyclo[10.6.2.12,11.015,20]henicos-5-en-14-one.

Molecular Properties

Compound Name(1R,2S,5E,10R,11S,12R,15S,20R)-15-hydroperoxy-2,6,10-trimethyl-13,18,21-trioxatetracyclo[10.6.2.12,11.015,20]henicos-5-en-14-one
PubChem CID10429874
Molecular FormulaC21H32O6
Molecular Weight380.48 g/mol
Exact Mass380.22
IUPAC Name(1R,2S,5E,10R,11S,12R,15S,20R)-15-hydroperoxy-2,6,10-trimethyl-13,18,21-trioxatetracyclo[10.6.2.12,11.015,20]henicos-5-en-14-one
SMILESC/C1=C\CC[C@]2(C)O[C@H]([C@@H]3OC(=O)[C@]4(OO)CCO[C@@H]2C[C@H]34)[C@H](C)CCC1
InChIInChI=1S/C21H32O6/c1-13-6-4-8-14(2)17-18-15-12-16(20(3,26-17)9-5-7-13)24-11-10-21(15,27-23)19(22)25-18/h7,14-18,23H,4-6,8-12H2,1-3H3/b13-7+/t14-,15-,16-,17+,18-,20+,21+/m1/s1
InChIKeyIIEYUXOIXOZQQX-CYBZCCGASA-N
XLogP3.64
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.48
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5E,10R,11S,12R,15S,20R)-15-hydroperoxy-2,6,10-trimethyl-13,18,21-trioxatetracyclo[10.6.2.12,11.015,20]henicos-5-en-14-one?
The IUPAC name of (1R,2S,5E,10R,11S,12R,15S,20R)-15-hydroperoxy-2,6,10-trimethyl-13,18,21-trioxatetracyclo[10.6.2.12,11.015,20]henicos-5-en-14-one (CID 10429874) is (1R,2S,5E,10R,11S,12R,15S,20R)-15-hydroperoxy-2,6,10-trimethyl-13,18,21-trioxatetracyclo[10.6.2.12,11.015,20]henicos-5-en-14-one.
What is the SMILES notation for (1R,2S,5E,10R,11S,12R,15S,20R)-15-hydroperoxy-2,6,10-trimethyl-13,18,21-trioxatetracyclo[10.6.2.12,11.015,20]henicos-5-en-14-one?
The canonical SMILES for (1R,2S,5E,10R,11S,12R,15S,20R)-15-hydroperoxy-2,6,10-trimethyl-13,18,21-trioxatetracyclo[10.6.2.12,11.015,20]henicos-5-en-14-one is C/C1=C\CC[C@]2(C)O[C@H]([C@@H]3OC(=O)[C@]4(OO)CCO[C@@H]2C[C@H]34)[C@H](C)CCC1.
What is the InChIKey of (1R,2S,5E,10R,11S,12R,15S,20R)-15-hydroperoxy-2,6,10-trimethyl-13,18,21-trioxatetracyclo[10.6.2.12,11.015,20]henicos-5-en-14-one?
The InChIKey is IIEYUXOIXOZQQX-CYBZCCGASA-N. The full InChI is InChI=1S/C21H32O6/c1-13-6-4-8-14(2)17-18-15-12-16(20(3,26-17)9-5-7-13)24-11-10-21(15,27-23)19(22)25-18/h7,14-18,23H,4-6,8-12H2,1-3H3/b13-7+/t14-,15-,16-,17+,18-,20+,21+/m1/s1.
What are the key properties of (1R,2S,5E,10R,11S,12R,15S,20R)-15-hydroperoxy-2,6,10-trimethyl-13,18,21-trioxatetracyclo[10.6.2.12,11.015,20]henicos-5-en-14-one?
(1R,2S,5E,10R,11S,12R,15S,20R)-15-hydroperoxy-2,6,10-trimethyl-13,18,21-trioxatetracyclo[10.6.2.12,11.015,20]henicos-5-en-14-one has a molecular weight of 380.48 g/mol, XLogP of 3.64, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5E,10R,11S,12R,15S,20R)-15-hydroperoxy-2,6,10-trimethyl-13,18,21-trioxatetracyclo[10.6.2.12,11.015,20]henicos-5-en-14-one is sourced from PubChem (CID 10429874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).