(1R,2E,6S,8S,11E)-1-hydroperoxy-3,8,12,16-tetramethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-trien-17-one

C20H28O5 — CID 162890348

IUPAC(1R,2E,6S,8S,11E)-1-hydroperoxy-3,8,12,16-tetramethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-trien-17-one
SMILESCC1=C2CC/C(C)=C/CC[C@]3(C)O[C@H]3CC/C(C)=C/[C@]2(OO)OC1=O
InChIInChI=1S/C20H28O5/c1-13-6-5-11-19(4)17(23-19)10-8-14(2)12-20(25-22)16(9-7-13)15(3)18(21)24-20/h6,12,17,22H,5,7-11H2,1-4H3/b13-6+,14-12+/t17-,19-,20+/m0/s1
InChIKeyDVNVQQSZABWHRN-HJSFIQMLSA-N
MW348.44 g/mol
LogP4.45
Rot. Bonds1

About (1R,2E,6S,8S,11E)-1-hydroperoxy-3,8,12,16-tetramethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-trien-17-one

(1R,2E,6S,8S,11E)-1-hydroperoxy-3,8,12,16-tetramethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-trien-17-one (PubChem CID 162890348) has the molecular formula C20H28O5 and a molecular weight of 348.44 g/mol. Its IUPAC name is (1R,2E,6S,8S,11E)-1-hydroperoxy-3,8,12,16-tetramethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-trien-17-one.

Molecular Properties

Compound Name(1R,2E,6S,8S,11E)-1-hydroperoxy-3,8,12,16-tetramethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-trien-17-one
PubChem CID162890348
Molecular FormulaC20H28O5
Molecular Weight348.44 g/mol
Exact Mass348.19
IUPAC Name(1R,2E,6S,8S,11E)-1-hydroperoxy-3,8,12,16-tetramethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-trien-17-one
SMILESCC1=C2CC/C(C)=C/CC[C@]3(C)O[C@H]3CC/C(C)=C/[C@]2(OO)OC1=O
InChIInChI=1S/C20H28O5/c1-13-6-5-11-19(4)17(23-19)10-8-14(2)12-20(25-22)16(9-7-13)15(3)18(21)24-20/h6,12,17,22H,5,7-11H2,1-4H3/b13-6+,14-12+/t17-,19-,20+/m0/s1
InChIKeyDVNVQQSZABWHRN-HJSFIQMLSA-N
XLogP4.45
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (1R,2E,6S,8S,11E)-1-hydroperoxy-3,8,12,16-tetramethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-trien-17-one with MolForge

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Related Compounds

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(4Z)-1,5,9-trimethyl-13-oxabicyclo[10.1.0]trideca-4,8-diene
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(1R,6S,8S)-3,8,12,16-tetramethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-trien-17-one
CID 124928607
(1S,2E,6R,8R,11E)-3,8,12,16-tetramethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-trien-17-one
CID 23425416
methyl 2-[(1R,4E,6E,10E,14R)-4,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-trien-7-yl]propanoate
CID 10544586
2-(4,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-4,10-dien-7-yl)propan-2-ol
CID 71438233
2-[(4E,10Z)-4,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-4,10-dien-7-yl]propan-2-ol
CID 177464486
methyl 2-[(1S,3R,6R,8R,11E,15S)-6,11,15-trimethyl-7,16-dioxatricyclo[13.1.0.06,8]hexadec-11-en-3-yl]prop-2-enoate
CID 163166931
10,14-dimethyl-7-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-diene-4-carbaldehyde
CID 75033991
1,5,11-trimethyl-8-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,8,10-trien-7-ol
CID 162979364
(1R,3S,5S,8E,12S,13S)-1,5,9-trimethyl-13-prop-1-en-2-yl-4-oxatricyclo[10.3.0.03,5]pentadec-8-en-15-one
CID 51040052
(1R,3S)-1,5,9-trimethyl-13-propan-2-ylidene-4-oxatricyclo[10.3.0.03,5]pentadec-8-en-14-one
CID 23054112

Frequently Asked Questions

What is the IUPAC name of (1R,2E,6S,8S,11E)-1-hydroperoxy-3,8,12,16-tetramethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-trien-17-one?
The IUPAC name of (1R,2E,6S,8S,11E)-1-hydroperoxy-3,8,12,16-tetramethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-trien-17-one (CID 162890348) is (1R,2E,6S,8S,11E)-1-hydroperoxy-3,8,12,16-tetramethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-trien-17-one.
What is the SMILES notation for (1R,2E,6S,8S,11E)-1-hydroperoxy-3,8,12,16-tetramethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-trien-17-one?
The canonical SMILES for (1R,2E,6S,8S,11E)-1-hydroperoxy-3,8,12,16-tetramethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-trien-17-one is CC1=C2CC/C(C)=C/CC[C@]3(C)O[C@H]3CC/C(C)=C/[C@]2(OO)OC1=O.
What is the InChIKey of (1R,2E,6S,8S,11E)-1-hydroperoxy-3,8,12,16-tetramethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-trien-17-one?
The InChIKey is DVNVQQSZABWHRN-HJSFIQMLSA-N. The full InChI is InChI=1S/C20H28O5/c1-13-6-5-11-19(4)17(23-19)10-8-14(2)12-20(25-22)16(9-7-13)15(3)18(21)24-20/h6,12,17,22H,5,7-11H2,1-4H3/b13-6+,14-12+/t17-,19-,20+/m0/s1.
What are the key properties of (1R,2E,6S,8S,11E)-1-hydroperoxy-3,8,12,16-tetramethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-trien-17-one?
(1R,2E,6S,8S,11E)-1-hydroperoxy-3,8,12,16-tetramethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-trien-17-one has a molecular weight of 348.44 g/mol, XLogP of 4.45, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2E,6S,8S,11E)-1-hydroperoxy-3,8,12,16-tetramethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-trien-17-one is sourced from PubChem (CID 162890348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).