(1S,7S,8S,9R,12S)-9-hydroperoxy-10-methyl-7-prop-1-en-2-yl-2-oxatricyclo[6.3.1.04,12]dodeca-4,10-dien-3-one

C15H18O4 — CID 171343713

IUPAC(1S,7S,8S,9R,12S)-9-hydroperoxy-10-methyl-7-prop-1-en-2-yl-2-oxatricyclo[6.3.1.04,12]dodeca-4,10-dien-3-one
SMILESC=C(C)[C@H]1CC=C2C(=O)O[C@H]3C=C(C)[C@H](OO)[C@@H]1[C@@H]23
InChIInChI=1S/C15H18O4/c1-7(2)9-4-5-10-12-11(18-15(10)16)6-8(3)14(19-17)13(9)12/h5-6,9,11-14,17H,1,4H2,2-3H3/t9-,11+,12+,13+,14+/m1/s1
InChIKeyQIILYXCEUNKYSR-QJPDTAOJSA-N
MW262.31 g/mol
LogP2.48
Rot. Bonds2

About (1S,7S,8S,9R,12S)-9-hydroperoxy-10-methyl-7-prop-1-en-2-yl-2-oxatricyclo[6.3.1.04,12]dodeca-4,10-dien-3-one

(1S,7S,8S,9R,12S)-9-hydroperoxy-10-methyl-7-prop-1-en-2-yl-2-oxatricyclo[6.3.1.04,12]dodeca-4,10-dien-3-one (PubChem CID 171343713) has the molecular formula C15H18O4 and a molecular weight of 262.31 g/mol. Its IUPAC name is (1S,7S,8S,9R,12S)-9-hydroperoxy-10-methyl-7-prop-1-en-2-yl-2-oxatricyclo[6.3.1.04,12]dodeca-4,10-dien-3-one.

Molecular Properties

Compound Name(1S,7S,8S,9R,12S)-9-hydroperoxy-10-methyl-7-prop-1-en-2-yl-2-oxatricyclo[6.3.1.04,12]dodeca-4,10-dien-3-one
PubChem CID171343713
Molecular FormulaC15H18O4
Molecular Weight262.31 g/mol
Exact Mass262.12
IUPAC Name(1S,7S,8S,9R,12S)-9-hydroperoxy-10-methyl-7-prop-1-en-2-yl-2-oxatricyclo[6.3.1.04,12]dodeca-4,10-dien-3-one
SMILESC=C(C)[C@H]1CC=C2C(=O)O[C@H]3C=C(C)[C@H](OO)[C@@H]1[C@@H]23
InChIInChI=1S/C15H18O4/c1-7(2)9-4-5-10-12-11(18-15(10)16)6-8(3)14(19-17)13(9)12/h5-6,9,11-14,17H,1,4H2,2-3H3/t9-,11+,12+,13+,14+/m1/s1
InChIKeyQIILYXCEUNKYSR-QJPDTAOJSA-N
XLogP2.48
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.48
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of (1S,7S,8S,9R,12S)-9-hydroperoxy-10-methyl-7-prop-1-en-2-yl-2-oxatricyclo[6.3.1.04,12]dodeca-4,10-dien-3-one?
The IUPAC name of (1S,7S,8S,9R,12S)-9-hydroperoxy-10-methyl-7-prop-1-en-2-yl-2-oxatricyclo[6.3.1.04,12]dodeca-4,10-dien-3-one (CID 171343713) is (1S,7S,8S,9R,12S)-9-hydroperoxy-10-methyl-7-prop-1-en-2-yl-2-oxatricyclo[6.3.1.04,12]dodeca-4,10-dien-3-one.
What is the SMILES notation for (1S,7S,8S,9R,12S)-9-hydroperoxy-10-methyl-7-prop-1-en-2-yl-2-oxatricyclo[6.3.1.04,12]dodeca-4,10-dien-3-one?
The canonical SMILES for (1S,7S,8S,9R,12S)-9-hydroperoxy-10-methyl-7-prop-1-en-2-yl-2-oxatricyclo[6.3.1.04,12]dodeca-4,10-dien-3-one is C=C(C)[C@H]1CC=C2C(=O)O[C@H]3C=C(C)[C@H](OO)[C@@H]1[C@@H]23.
What is the InChIKey of (1S,7S,8S,9R,12S)-9-hydroperoxy-10-methyl-7-prop-1-en-2-yl-2-oxatricyclo[6.3.1.04,12]dodeca-4,10-dien-3-one?
The InChIKey is QIILYXCEUNKYSR-QJPDTAOJSA-N. The full InChI is InChI=1S/C15H18O4/c1-7(2)9-4-5-10-12-11(18-15(10)16)6-8(3)14(19-17)13(9)12/h5-6,9,11-14,17H,1,4H2,2-3H3/t9-,11+,12+,13+,14+/m1/s1.
What are the key properties of (1S,7S,8S,9R,12S)-9-hydroperoxy-10-methyl-7-prop-1-en-2-yl-2-oxatricyclo[6.3.1.04,12]dodeca-4,10-dien-3-one?
(1S,7S,8S,9R,12S)-9-hydroperoxy-10-methyl-7-prop-1-en-2-yl-2-oxatricyclo[6.3.1.04,12]dodeca-4,10-dien-3-one has a molecular weight of 262.31 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7S,8S,9R,12S)-9-hydroperoxy-10-methyl-7-prop-1-en-2-yl-2-oxatricyclo[6.3.1.04,12]dodeca-4,10-dien-3-one is sourced from PubChem (CID 171343713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).